Crystallography Open Database

Information card for entry 1519150

1519149 << 1519150 >> 1519151

Preview

Coordinates	1519150.cif

Structure parameters

Formula	C35 H66 Cl2 N2 P2 Se2 Ti
Calculated formula	C35 H66 Cl2 N2 P2 Se2 Ti
SMILES	[Ti]12([Se]P(=[N]1C1CCCCC1)(C(C)(C)C)C(C)(C)C)([Se]P(=[N]2C1CCCCC1)(C(C)(C)C)C(C)(C)C)(Cl)Cl.c1ccccc1C
Title of publication	C28H58Cl2N2P2Se2Ti, C7H8
Authors of publication	Bochmann, Manfred; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1196
a	13.233 ± 0.007 Å
b	17.2161 ± 0.001 Å
c	35.163 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	8011 ± 5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519150.cif
135462	2015-04-30	cif/ Adding structures of 1519150 via cif-deposit CGI script.	1519150.cif