Crystallography Open Database

Information card for entry 4307302

Preview

Coordinates	4307302.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound_3
Chemical name	calcium valinate monohydrate
Formula	C10 H22 Ca N2 O5
Calculated formula	C10 H20 Ca N2 O5
SMILES	[Ca+2].O.[O-]C(=O)C(N)C(C)C.NC(C(=O)[O-])C(C)C
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	24.21 ± 0.002 Å
b	6.29 ± 0.001 Å
c	9.841 ± 0.001 Å
α	90°
β	98.97 ± 0.01°
γ	90°
Cell volume	1480.3 ± 0.3 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	0.0494
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	4307302.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307302.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307302.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307302.cif