Crystallography Open Database

Information card for entry 4307301

Preview

Coordinates	4307301.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound_2
Chemical name	calcium alaninate trihydrate
Formula	C6 H18 Ca N2 O7
Calculated formula	C6 H18 Ca N2 O7
SMILES	[Ca]12([NH2][C@H](C(=O)O1)C)(OC(=O)[C@@H]([NH2]2)C)([OH2])([OH2])[OH2].[Ca]12([NH2][C@@H](C(=O)O1)C)(OC(=O)[C@H]([NH2]2)C)([OH2])([OH2])[OH2]
Title of publication	Coordination of Biologically Important α-Amino Acids to Calcium(II) at High pH: Insights from Crystal Structures of Calcium α-Aminocarboxylates
Authors of publication	Stefan Fox; Insa Büsching; Walter Barklage; Henry Strasdeit
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	818 - 824
a	14.143 ± 0.001 Å
b	6.433 ± 0.001 Å
c	13.814 ± 0.001 Å
α	90°
β	109.15 ± 0.01°
γ	90°
Cell volume	1187.3 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0294
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
179111 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/73.	4307301.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307301.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307301.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307301.cif