Crystallography Open Database

Information card for entry 4318803

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Structure parameters

Formula	C48 H45 N2 O8 P
Calculated formula	C48 H45 N2 O8 P
SMILES	P(=O)(Oc1c(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)(O)O.OC.OC
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	14.78 ± 0.002 Å
b	16.392 ± 0.003 Å
c	8.873 ± 0.002 Å
α	90.43 ± 0.02°
β	104.5 ± 0.02°
γ	94.92 ± 0.01°
Cell volume	2072.6 ± 0.7 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.859
Diffraction radiation wavelength	0.7107 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.	4318803.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4318803.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4318803.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318803.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318803.cif
15529	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318803 via cif-deposit CGI script.	4318803.cif