Crystallography Open Database

Information card for entry 7039963

Preview

Coordinates	7039963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 I2 N3 O2 P2 W
Calculated formula	C33 H29 I2 N3 O2 P2 W
SMILES	[W]12(I)(I)([P](N(c3[n]2c(N([P]1(c1ccccc1)c1ccccc1)C)ccc3)C)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Structural diversity of halocarbonyl molybdenum and tungsten PNP pincer complexes through ligand modifications.
Authors of publication	Aguiar, Sara R M M de; Stöger, Berthold; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F.; Kirchner, Karl
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	35
Pages of publication	13834 - 13845
a	16.418 ± 0.0013 Å
b	11.0125 ± 0.0008 Å
c	20.0286 ± 0.0015 Å
α	90°
β	110.173 ± 0.004°
γ	90°
Cell volume	3399.1 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.031
Goodness-of-fit parameter for significantly intense reflections	1.52
Goodness-of-fit parameter for all reflections included in the refinement	1.45
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
186376 (current)	2016-09-10	cif/ Updating files of 7039963, 7039964, 7039965, 7039966, 7039967, 7039968 Original log message: Adding full bibliography for 7039963--7039968.cif.	7039963.cif
184572	2016-07-21	cif/ Adding structures of 7039963, 7039964, 7039965, 7039966, 7039967, 7039968 via cif-deposit CGI script.	7039963.cif