Crystallography Open Database

Information card for entry 4329936

Preview

Coordinates	4329936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Br2 N2 Zn
Calculated formula	C12 H26 Br2 N2 Zn
SMILES	Br[Zn]1(Br)[N](C)(CC)[C@@H]2CCCC[C@H]2[N]1(C)CC
Title of publication	Formation of Specific Configurations at Stereogenic Nitrogen Centers upon Their Coordination to Zinc and Mercury
Authors of publication	Prisca K. Eckert; Viktoria H. Gessner; Michael Knorr; Carsten Strohmann
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8516 - 8523
a	9.9604 ± 0.0015 Å
b	12.2299 ± 0.0018 Å
c	13.61 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1657.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0595
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179402 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/99.	4329936.cif
79179	2013-04-04	cif/ Adding structures of 4329936 via cif-deposit CGI script.	4329936.cif