Crystallography Open Database

Information card for entry 4322217

Preview

Coordinates	4322217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H144 N4 Ni O8
Calculated formula	C100 H144 N4 Ni O8
SMILES	C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Ni](n23)([n]45)n67)[C@@H]1C(C)(C)[C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)[C@@H]1C(C)(C)[C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)[C@@H]1C(C)([C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C)[C@@H]1C(C)(C)[C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CCCCCCCC.CCCCCCCC
Title of publication	Asymmetric Epoxidation of 1,2-Dihydronaphthalene Catalyzed by Manganese Chiroporphyrins: Stereoinduction Directed by Steric Exclusion
Authors of publication	Céline Pérollier; Jacques Pécaut; René Ramasseul; Jean-Claude Marchon
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3758 - 3759
a	11.994 ± 0.0002 Å
b	35.0895 ± 0.0008 Å
c	22.2423 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	9361 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	386 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1215
Residual factor for significantly intense reflections	0.079
Weighted residual factors for all reflections	0.2045
Weighted residual factors for significantly intense reflections	0.184
Goodness-of-fit parameter for all reflections	1.13
Goodness-of-fit parameter for significantly intense reflections	1.264
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
179325 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/22.	4322217.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322217.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322217.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322217.cif
20478	2011-06-09	../uploads/cif-deposit/cod/cif Adding structures of 4322217 via cif-deposit CGI script.	4322217.cif