Crystallography Open Database

Information card for entry 7035730

Preview

Coordinates	7035730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H54 N4 O20 Zn
Calculated formula	C47 H52 N4 O19 Zn
SMILES	[Zn]1234([n]5c(cccc5C(=O)O1)C(=O)O4)[n]1c(C(=O)O2)cccc1C(=O)O3.Oc1c2c(cc(O)cc2)ccc1.[nH+]1ccc(cc1)CCCc1cc[nH+]cc1.c1c(cc2cccc(c2c1)O)O.O.O.O.O.O.O.O.O
Title of publication	A modular approach for molecular recognition by zinc dipicolinate complexes.
Authors of publication	Shankar, Krapa; Kirillov, Alexander M.; Baruah, Jubaraj B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	32
Pages of publication	14411 - 14423
a	35.4376 ± 0.0015 Å
b	14.2504 ± 0.0006 Å
c	20.2796 ± 0.0009 Å
α	90°
β	105.902 ± 0.002°
γ	90°
Cell volume	9849.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1759
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
187625 (current)	2016-10-27	cif/7 Marking attached hydrogen atoms for C and O atoms.	7035730.cif
153235	2015-08-08	cif/ Updating files of 7035727, 7035728, 7035729, 7035730, 7035731 Original log message: Adding full bibliography for 7035727--7035731.cif.	7035730.cif
141468	2015-07-09	cif/ Adding structures of 7035727, 7035728, 7035729, 7035730, 7035731 via cif-deposit CGI script.	7035730.cif