Crystallography Open Database

Information card for entry 1519168

1519167 << 1519168 >> 1519169

Preview

Coordinates	1519168.cif

Structure parameters

Formula	C31 H22 Cl2 I3 Mo N O3 P
Calculated formula	C31 H22 Cl2 I3 Mo N O3 P
SMILES	[Mo](I)(I)(I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].ClCCl.n1cccc2ccccc12
Title of publication	C31H22Cl2I3MoNO3P
Authors of publication	Baker; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1996
Pages of publication	762
a	10.539 ± 0.021 Å
b	11.209 ± 0.024 Å
c	16.58 ± 0.004 Å
α	74.9 ± 0.05°
β	77.5 ± 0.07°
γ	72.15 ± 0.05°
Cell volume	1780 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for all reflections	0.1445
Weighted residual factors for significantly intense reflections	0.1324
Goodness-of-fit parameter for all reflections	0.93
Goodness-of-fit parameter for significantly intense reflections	1.111
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.	1519168.cif
135484	2015-05-04	cif/ Adding structures of 1519168 via cif-deposit CGI script.	1519168.cif