Crystallography Open Database

Information card for entry 4318806

Preview

Coordinates	4318806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H49 Ca N2 O11 P
Calculated formula	C48 H41 Ca N2 O11 P
SMILES	N(C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(c(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1)OP(=O)([O-])O[Ca]([OH2])([OH2])([OH2])([OH]C)[OH]C
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	9.8219 ± 0.0008 Å
b	32.729 ± 0.002 Å
c	14.2572 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4583.1 ± 0.6 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.2751
Residual factor for significantly intense reflections	0.1141
Weighted residual factors for significantly intense reflections	0.3057
Weighted residual factors for all reflections included in the refinement	0.3478
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
179268 (current)	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.	4318806.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318806.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318806.cif
15532	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318806 via cif-deposit CGI script.	4318806.cif