Crystallography Open Database

Information card for entry 4335064

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Structure parameters

Formula	C20 H17 Br4 N3 O5
Calculated formula	C20 H17 Br4 N3 O5
SMILES	Brc1c(ncc(Br)c1)[C@H]1N([C@@H]([C@H](C(=C1C(=O)OC)O)C(=O)OC)c1ncc(Br)cc1Br)C.Brc1c(ncc(Br)c1)[C@@H]1N([C@H]([C@@H](C(=C1C(=O)OC)O)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	11.159 ± 0.005 Å
b	9.18 ± 0.004 Å
c	22.779 ± 0.011 Å
α	90°
β	102.146 ± 0.016°
γ	90°
Cell volume	2281.2 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335064.cif
179453	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.	4335064.cif
100968	2014-02-10	cif/ Adding structures of 4335064 via cif-deposit CGI script.	4335064.cif