Crystallography Open Database

Information card for entry 4021896

Preview

Coordinates	4021896.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	[Zn4{(R)-3,3'-bis(Ph2P=O)-BINOLate}(m4-O)](CH2Cl2)3
Formula	C135 H96 Cl6 O13 P6 Zn4
Calculated formula	C135 H96 Cl6 O13 P6 Zn4
SMILES	[Zn]123[O]=P(c4c5c(c6c7c(cc8ccccc68)P(=[O][Zn](O7)Oc6c(c7c8c(cc9ccccc79)P(=[O][Zn](Oc7c(c9c%10c(cc%11ccccc9%11)P(=[O][Zn](O5)(O%10)O3)(c3ccccc3)c3ccccc3)c3ccccc3cc7P(=[O]1)(c1ccccc1)c1ccccc1)O8)(c1ccccc1)c1ccccc1)c1ccccc1cc6P(c1ccccc1)(=[O]2)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1c4)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	3,3'-Diphosphoryl-1,1'-bi-2-naphthol-Zn(II) Complexes as Conjugate Acid-Base Catalysts for Enantioselective Dialkylzinc Addition to Aldehydes
Authors of publication	Manabu Hatano; Takashi Miyamoto; Kazuaki Ishihara
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	6474 - 6484
a	15.803 ± 0.003 Å
b	22.033 ± 0.004 Å
c	19.949 ± 0.003 Å
α	90°
β	103.148 ± 0.004°
γ	90°
Cell volume	6763.9 ± 1.9 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4021896.cif
178396	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/19.	4021896.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021896.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021896.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4021896.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	4021896.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4021896.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4021896.cif