Crystallography Open Database

Information card for entry 1518709

Preview

Coordinates	1518709.cif
External links	PubChem

Structure parameters

Formula	Ca H21 N7 S6
Calculated formula	Ca H21 N7 S6
SMILES	[S-]SSSS[S-].[NH3][Ca]([NH3])([NH3])([NH3])([NH3])([NH3])[NH3]
Title of publication	Crystal Structure of Calcium Heptaammine Hexasulfide, Ca(NH3)7S6
Authors of publication	Schimek, George L.; Drake, Greg W.; Kolis, Joseph W.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1999
Journal volume	53
Pages of publication	145 - 148
a	12.143 ± 0.006 Å
b	11.815 ± 0.007 Å
c	11.505 ± 0.005 Å
α	90°
β	93.53 ± 0.04°
γ	90°
Cell volume	1647.5 ± 1.5 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0412
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518709.cif
186596	2016-09-16	cif/1/ Adding attached hydrogens to N and O atoms.	1518709.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1518709.cif
131577	2015-02-08	cif/ Adding structures of 1518709 via cif-deposit CGI script.	1518709.cif