Crystallography Open Database

Information card for entry 4335067

Preview

Coordinates	4335067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 N4 O5 S2
Calculated formula	C25 H30 N4 O5 S2
SMILES	S(c1cc(ncc1)[C@H]1N([C@H]([C@]2(CN(C[C@@]1(C2=O)C(=O)OC)C)C(=O)OC)c1nccc(SC)c1)C)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	33.75 ± 0.002 Å
b	8.2327 ± 0.0006 Å
c	19.4466 ± 0.0014 Å
α	90°
β	108.129 ± 0.001°
γ	90°
Cell volume	5135.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.263
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.	4335067.cif
100971	2014-02-10	cif/ Adding structures of 4335067 via cif-deposit CGI script.	4335067.cif