Crystallography Open Database

Information card for entry 2241988

2241987 << 2241988 >> 2241989

Preview

Structure parameters

Chemical name	Bis[(9<i>S</i>,13<i>S</i>,14<i>S</i>)-3-methoxy-17-methylmorphinanium] tetrachloridocobaltate
Formula	C36 H52 Cl4 Co N2 O2
Calculated formula	C36 H52 Cl4 Co N2 O2
SMILES	c1cc(cc2c1C[C@@H]1[NH+](CC[C@@]32CCCC[C@H]13)C)OC.Cl[Co](Cl)([Cl-])[Cl-].c1cc(cc2c1C[C@@H]1[NH+](CC[C@@]32CCCC[C@H]13)C)OC
Title of publication	Crystal structures of bis[(9<i>S</i>,13<i>S</i>,14<i>S</i>)-3-methoxy-17-methylmorphinanium] tetrachloridocobaltate and tetrachloridocuprate
Authors of publication	Gauchat, Eric; Nazarenko, Alexander Y.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	1
Pages of publication	63 - 67
a	13.8447 ± 0.0006 Å
b	9.2316 ± 0.0004 Å
c	14.7018 ± 0.0006 Å
α	90°
β	99.605 ± 0.002°
γ	90°
Cell volume	1852.68 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.0454
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
189277 (current)	2016-12-21	cif/ hkl/ Adding structures of 2241988, 2241989 via cif-deposit CGI script.	2241988.cif 2241988.hkl