Crystallography Open Database

Information card for entry 1568619

Preview

Coordinates	1568619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 B F Mo N6 O2
Calculated formula	C18 H22 B F Mo N6 O2
SMILES	[Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(#CF)(C#[O])C#[O]
Title of publication	Fluorocarbyne complexes <i>via</i> electrophilic fluorination of carbido ligands.
Authors of publication	Manzano, Richard A.; Hill, Anthony F.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	14
Pages of publication	3776 - 3781
a	7.9256 ± 0.0003 Å
b	13.8329 ± 0.0007 Å
c	19.194 ± 0.0009 Å
α	90°
β	96.493 ± 0.004°
γ	90°
Cell volume	2090.82 ± 0.17 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
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	0.0715
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
283172 (current)	2023-05-05	cif/ Updating files of 1568618, 1568619 Original log message: Adding full bibliography for 1568618--1568619.cif.	1568619.cif
281711	2023-03-08	cif/ Adding structures of 1568618, 1568619 via cif-deposit CGI script.	1568619.cif