Crystallography Open Database

Information card for entry 2006516

2006515 << 2006516 >> 2006517

Preview

Coordinates	2006516.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	calcium D-3-phoshoglycerate tetrahydrate
Formula	C3 H13 Ca O11 P
Calculated formula	C3 H13 Ca O11 P
SMILES	[Ca]([OH2])([OH2])([OH2])([OH2])OP(=O)(O)OC[C@@H]([OH]1)C(=[O])O[Ca]1([OH2])([OH2])([OH2])([OH2])OP(=O)(O)OC[C@@H](O)C(=O)[O-]
Title of publication	Calcium <small>D</small>-3-Phosphoglycerate Tetrahydrate at 85K
Authors of publication	Jerzykiewicz, Lucjan B.; Lis, T.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	9
Pages of publication	1249 - 1251
a	5.751 ± 0.002 Å
b	7.718 ± 0.003 Å
c	12.469 ± 0.004 Å
α	90°
β	102.76 ± 0.03°
γ	90°
Cell volume	539.8 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for all reflections	0.0567
Weighted residual factors for significantly intense reflections	0.055
Goodness-of-fit parameter for all reflections	1.076
Goodness-of-fit parameter for significantly intense reflections	1.078
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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