Crystallography Open Database

Information card for entry 7119239

7119238 << 7119239 >> 7119240

Preview

Coordinates	7119239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 B2 Cl5 N12 O4 P W2
Calculated formula	C38 H48 B2 Cl5 N12 O4 P W2
SMILES	[BH]12n3[n]([W]4([n]5n1c(cc5C)C)([n]1n2c(cc1C)C)([P](Cl)=C4C#[W]12([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C#[O])C#[O])(C#[O])C#[O])c(cc3C)C.ClCCl.ClCCl
Title of publication	Rearrangement of bis(alkylidynyl)phosphines to phospha-acyls.
Authors of publication	Colebatch, Annie L.; Han, Yong-Shen; Hill, Anthony F.; Sharma, Manab; Shang, Rong; Ward, Jas S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	11
Pages of publication	1832 - 1835
a	22.1833 ± 0.0006 Å
b	10.5501 ± 0.0003 Å
c	23.194 ± 0.0004 Å
α	90°
β	114.455 ± 0.0014°
γ	90°
Cell volume	4941.2 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.115
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for all reflections	0.2416
Weighted residual factors for significantly intense reflections	0.2367
Weighted residual factors for all reflections included in the refinement	0.2416
Goodness-of-fit parameter for all reflections included in the refinement	1.0583
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
191491 (current)	2017-02-04	cif/ Updating files of 7119239, 7119240, 7119241, 7119242 Original log message: Adding full bibliography for 7119239--7119242.cif.	7119239.cif
189741	2017-01-01	cif/ Adding structures of 7119239, 7119240, 7119241, 7119242 via cif-deposit CGI script.	7119239.cif