Crystallography Open Database

Information card for entry 7229219

Preview

Coordinates	7229219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Br2 Ca N6 O7
Calculated formula	C12 H24 Br2 Ca N6 O7
SMILES	[Ca]1(OC(=O)[C@@H]([NH3+])Cc2nc[nH]c2)(OC(=O)[C@@H]([NH3+])Cc2nc[nH]c2)([OH2])([OH2])[O]=C(O[Ca]([OH2])([O]=C(O1)[C@@H]([NH3+])Cc1nc[nH]c1)[OH2])[C@@H]([NH3+])Cc1nc[nH]c1.[Br-].O.[Br-].[Br-].O.[Br-]
Title of publication	Ionic co-crystals of enantiopure and racemic histidine with calcium halides
Authors of publication	Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario
Journal of publication	CrystEngComm
Year of publication	2017
a	20.9187 ± 0.0019 Å
b	5.1257 ± 0.0005 Å
c	11.118 ± 0.0007 Å
α	90°
β	115.051 ± 0.006°
γ	90°
Cell volume	1079.97 ± 0.17 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
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
201157 (current)	2017-09-22	cif/ Adding structures of 7229218, 7229219, 7229220, 7229221, 7229222, 7229223, 7229224 via cif-deposit CGI script.	7229219.cif