Crystallography Open Database

Information card for entry 7229220

Preview

Coordinates	7229220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Ca I2 N6 O7
Calculated formula	C12 H24 Ca I2 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.[I-].O.[I-].[I-].O.[I-]
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	4.9123 ± 0.0006 Å
b	20.333 ± 0.002 Å
c	23.505 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2347.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1619
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7229220.cif