Crystallography Open Database

Information card for entry 7121174

Preview

Coordinates	7121174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 B N7 O2 W
Calculated formula	C30 H32 B N7 O2 W
SMILES	[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CN(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	A complete set of pnictocarbynes: [M([triple bond, length as m-dash]CAPh<sub>2</sub>)(CO)<sub>2</sub>(Tp)] (M = Mo, W; A = N, P, As, Sb, Bi; Tp = hydrotris(dimethylpyrazolyl)-borate).
Authors of publication	Frogley, Benjamin J.; Hill, Anthony F.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	17
Pages of publication	2126 - 2129
a	7.9985 ± 0.0003 Å
b	10.1857 ± 0.0003 Å
c	18.51 ± 0.0006 Å
α	77.58 ± 0.003°
β	87.554 ± 0.003°
γ	79.822 ± 0.003°
Cell volume	1449.53 ± 0.09 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
228217 (current)	2019-11-17	cif/ Updating files of 7121172, 7121173, 7121174, 7121175, 7121176, 7121177 Original log message: Adding full bibliography for 7121172--7121177.cif.	7121174.cif
205474	2018-01-23	cif/ Adding structures of 7121172, 7121173, 7121174, 7121175, 7121176, 7121177 via cif-deposit CGI script.	7121174.cif