Crystallography Open Database

Information card for entry 4081606

Preview

Coordinates	4081606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Cl2 I2 O P2 W
Calculated formula	C34 H32 Cl2 I2 O P2 W
SMILES	ClCCl.I[W]1234(I)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([CH]1=[CH]2C2[CH]3=[CH]4C1C2)C#[O]
Title of publication	Bite Angle Effects of κ2P-dppm vs κ2P-dppe in Seven-Coordinate Complexes: A DFT Case Study
Authors of publication	Chacko, Aneesh; Idem, Ubong R.; Bains, Chatin H.; Mihichuk, Lynn M.; East, Allan L. L.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5374
a	11.7642 ± 0.0002 Å
b	14.7736 ± 0.0002 Å
c	19.4188 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3374.98 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178705 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16.	4081606.cif
89769	2013-11-10	cif/ Adding structures of 4081606 via cif-deposit CGI script.	4081606.cif