Crystallography Open Database

Information card for entry 1543877

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Structure parameters

Common name	(-)-Sparteinium tetrachloridozincate monohydrate
Chemical name	(-)-7,15-Diazatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadecane-7,15-diium tetrachloridozincate monohydrate
Formula	C15 H30 Cl4 N2 O Zn
Calculated formula	C15 H30 Cl4 N2 O Zn
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].[NH+]12CCCC[C@@H]1[C@@H]1C[NH+]3CCCC[C@H]3[C@H](C2)C1.O
Title of publication	({-})-Sparteinium tetrachloridozincate monohydrate
Authors of publication	Bernès, Sylvain; Gutiérrez, René; Hernández-Téllez, Guadalupe; Moreno, Gloria E.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	8
Pages of publication	x161237
a	8.4549 ± 0.0006 Å
b	14.7691 ± 0.001 Å
c	16.3607 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2043 ± 0.2 Å³
Cell temperature	297 ± 1 K
Ambient diffraction temperature	297 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
185719 (current)	2016-08-10	cif/ hkl/ Adding structures of 1543877 via cif-deposit CGI script.	1543877.cif 1543877.hkl