Crystallography Open Database

Information card for entry 7220402

7220401 << 7220402 >> 7220403

Preview

Coordinates	7220402.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1
Formula	C16 H40 Cl3 Cr N4 O2 S2
Calculated formula	C16 H40 Cl3 Cr N4 O2 S2
SMILES	[Cr]12(Cl)([NH2][C@H]3[C@H]([NH2]1)CCCC3)([NH2][C@H]1[C@H]([NH2]2)CCCC1)[O]=S(C)C.[Cl-].[Cl-].S(=O)(C)C
Title of publication	Interplay of ligand chirality and metal configuration in mononuclear complexes and in a coordination polymer of Cr(iii)
Authors of publication	Wang, Ai; Merkens, Carina; Englert, Ulli
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	4293
a	11.9663 ± 0.0017 Å
b	9.6417 ± 0.0014 Å
c	23.758 ± 0.003 Å
α	90°
β	99.533 ± 0.002°
γ	90°
Cell volume	2703.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
138554 (current)	2015-06-07	cif/ Updating files of 7220402, 7220403, 7220404, 7220405, 7220406, 7220407, 7220408 Original log message: Adding full bibliography for 7220402--7220408.cif.	7220402.cif
135849	2015-05-09	cif/ Adding structures of 7220402, 7220403, 7220404, 7220405, 7220406, 7220407, 7220408 via cif-deposit CGI script.	7220402.cif