Crystallography Open Database

Information card for entry 7119240

7119239 << 7119240 >> 7119241

Preview

Coordinates	7119240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 B2 N12 O4 P W2
Calculated formula	C42 H49 B2 N12 O4 P W2
SMILES	[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CP(C#[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#[O])C#[O])c1ccccc1)(C#[O])C#[O]
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	10.5139 ± 0.0004 Å
b	21.4625 ± 0.0009 Å
c	24.213 ± 0.0009 Å
α	66.375 ± 0.004°
β	88.74 ± 0.003°
γ	84.806 ± 0.003°
Cell volume	4984.7 ± 0.4 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
191491 (current)	2017-02-04	cif/ Updating files of 7119239, 7119240, 7119241, 7119242 Original log message: Adding full bibliography for 7119239--7119242.cif.	7119240.cif
189741	2017-01-01	cif/ Adding structures of 7119239, 7119240, 7119241, 7119242 via cif-deposit CGI script.	7119240.cif