Crystallography Open Database

Information card for entry 4335069

Preview

Coordinates	4335069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N6 O5
Calculated formula	C21 H24 N6 O5
SMILES	O=C(OC)[C@@]12[C@H](N([C@@H]([C@@](CN(C1)C)(C2=O)C(=O)OC)c1nccnc1)C)c1nccnc1.O=C(OC)[C@]12[C@@H](N([C@H]([C@](CN(C1)C)(C2=O)C(=O)OC)c1nccnc1)C)c1nccnc1
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	8.741 ± 0.004 Å
b	23.49 ± 0.011 Å
c	10.59 ± 0.004 Å
α	90°
β	109.987 ± 0.013°
γ	90°
Cell volume	2043.4 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4335069.cif
100973	2014-02-10	cif/ Adding structures of 4335069 via cif-deposit CGI script.	4335069.cif