Crystallography Open Database

Information card for entry 7127723

Preview

Coordinates	7127723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37 B2 Cl2 N6 O2 P W
Calculated formula	C33 H37 B2 Cl2 N6 O2 P W
SMILES	[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(C)cc1C)(C#[O])(C#[O])=C=C=C=[P](c1ccccc1)(c1ccccc1)[BH3].ClCCl
Title of publication	Tetrel and pnictogen functionalised propargylidynes.
Authors of publication	Manzano, Richard A.; Hill, Anthony F.; Georgelin, Rosemary L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	93
Pages of publication	14597 - 14600
a	14.6458 ± 0.0002 Å
b	13.04801 ± 0.00014 Å
c	19.07 ± 0.0003 Å
α	90°
β	102.382 ± 0.0013°
γ	90°
Cell volume	3559.48 ± 0.09 Å³
Cell temperature	170 ± 30 K
Ambient diffraction temperature	170 ± 30 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
260460 (current)	2021-01-04	cif/ Adding structures of 7127722, 7127723 via cif-deposit CGI script.	7127723.cif