Crystallography Open Database

Information card for entry 2241989

2241988 << 2241989 >> 2241990

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Structure parameters

Chemical name	Bis[(9<i>S</i>,13<i>S</i>,14<i>S</i>)-3-methoxy-17-methylmorphinanium] tetrachloridocuprate
Formula	C36 H52 Cl4 Cu N2 O2
Calculated formula	C36 H52 Cl4 Cu N2 O2
SMILES	c1cc(cc2c1C[C@@H]1[NH+](CC[C@@]32CCCC[C@H]13)C)OC.Cl[Cu](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	13.8066 ± 0.0016 Å
b	9.2934 ± 0.0012 Å
c	14.651 ± 0.003 Å
α	90°
β	99.318 ± 0.006°
γ	90°
Cell volume	1855.1 ± 0.5 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	0.0585
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	2241989.cif 2241989.hkl