Crystallography Open Database

Information card for entry 4335070

Preview

Coordinates	4335070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 Br4 N4 O5
Calculated formula	C23 H22 Br4 N4 O5
SMILES	Brc1c(ncc(Br)c1)[C@@H]1N([C@H]([C@]2(CN(C[C@@]1(C2=O)C(=O)OC)C)C(=O)OC)c1ncc(Br)cc1Br)C.Brc1c(ncc(Br)c1)[C@H]1N([C@@H]([C@@]2(CN(C[C@]1(C2=O)C(=O)OC)C)C(=O)OC)c1ncc(Br)cc1Br)C
Title of publication	Tuning of the Properties of Transition-Metal Bispidine Complexes by Variation of the Basicity of the Aromatic Donor Groups
Authors of publication	Peter Comba; Michael Morgen; Hubert Wadepohl
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6481 - 6501
a	10.003 ± 0.004 Å
b	11.617 ± 0.005 Å
c	11.979 ± 0.006 Å
α	104.794 ± 0.015°
β	95.52 ± 0.011°
γ	104.576 ± 0.013°
Cell volume	1283.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
179453 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50.	4335070.cif
100974	2014-02-10	cif/ Adding structures of 4335070 via cif-deposit CGI script.	4335070.cif