Crystallography Open Database

Information card for entry 1542985

Preview

Coordinates	1542985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H68 Ca2 N16 O24 S4
Calculated formula	C40 H68 Ca2 N16 O24 S4
SMILES	[Ca]1([OH2])([OH2])([OH2])([OH2])([OH2])N(S(=O)(=O)c2ccc(N)cc2)c2[n]1cccn2.[Ca]12(OS(=O)(=N1c1ncccn1)c1ccc(N)cc1)([OH2])([OH2])([OH2])([OH2])N(S(=O)(=O)c1ccc(N)cc1)c1[n]2cccn1.S(=O)([O-])(=Nc1ncccn1)c1ccc(N)cc1.O.O.O.O.O.O.O
Title of publication	Preparation and Dehydration Kinetics of Complex Sulfadiazine Calcium Hydrate with Both Channel-Type and Coordinated Water
Authors of publication	Sun, Jia; Xie, Chuang; Zhang, Xia; Bao, Ying; Hou, Baohong; Wang, Zhao; Gong, Junbo; Hao, Hongxun; Wang, Yongli; Wang, Jingkang; Yin, Qiuxiang
Journal of publication	Organic Process Research & Development
Year of publication	2016
Journal volume	20
Journal issue	4
Pages of publication	780
a	13.85 ± 0.003 Å
b	15.604 ± 0.003 Å
c	14.083 ± 0.003 Å
α	90°
β	90.44 ± 0.03°
γ	90°
Cell volume	3043.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
182509 (current)	2016-05-04	cif/ Updating files of 1542985 Original log message: Adding full bibliography for 1542985.cif.	1542985.cif
180658	2016-04-01	cif/ Adding structures of 1542985 via cif-deposit CGI script.	1542985.cif