Crystallography Open Database

Information card for entry 4318804

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Structure parameters

Formula	C51 H42 N3 O6 P
Calculated formula	C51 H42 N3 O6 P
SMILES	P(=O)(Oc1c(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)(O)[O-].[nH+]1ccccc1
Title of publication	Mononuclear Ca(II)-Bulky Aryl-Phosphate Monoanion and Dianion Complexes with Ortho-Amide Groups
Authors of publication	Akira Onoda; Yusuke Yamada; Taka-aki Okamura; Hitoshi Yamamoto; Norikazu Ueyama
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6038 - 6047
a	15.009 ± 0.005 Å
b	17.797 ± 0.004 Å
c	31.461 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8404 ± 4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.2918
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.2133
Goodness-of-fit parameter for all reflections included in the refinement	0.816
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4318804.cif
179268	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/88.	4318804.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318804.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318804.cif
15530	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318804 via cif-deposit CGI script.	4318804.cif