Crystallography Open Database

Information card for entry 4335050

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Structure parameters

Formula	C20 H19 Cl2 N3 O5
Calculated formula	C20 H19 Cl2 N3 O5
SMILES	Clc1cc(ncc1)[C@@H]1N([C@H](C(=C(O)[C@H]1C(=O)OC)C(=O)OC)c1nccc(Cl)c1)C.Clc1cc(ncc1)[C@H]1N([C@@H](C(=C(O)[C@@H]1C(=O)OC)C(=O)OC)c1nccc(Cl)c1)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	7.636 ± 0.007 Å
b	10.441 ± 0.01 Å
c	13.432 ± 0.013 Å
α	91.624 ± 0.016°
β	104.902 ± 0.019°
γ	90.042 ± 0.017°
Cell volume	1034.4 ± 1.7 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	0.0728
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4335050.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.	4335050.cif
100954	2014-02-10	cif/ Adding structures of 4335050 via cif-deposit CGI script.	4335050.cif