Crystallography Open Database

Information card for entry 7119242

7119241 << 7119242 >> 7119243

Preview

Coordinates	7119242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H55 B2 N12 O4 P W2
Calculated formula	C48 H55 B2 N12 O4 P W2
SMILES	[W]123([P](=C3C#[W]34([n]5n(c(cc5C)C)[BH](n5[n]3c(C)cc5C)n3[n]4c(C)cc3C)(C#[O])C#[O])c3ccccc3)([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#[O])C#[O].c1ccccc1
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	24.8643 ± 0.0005 Å
b	10.74 ± 0.0002 Å
c	19.29 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5151.25 ± 0.18 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for all reflections	0.0894
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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.	7119242.cif
189741	2017-01-01	cif/ Adding structures of 7119239, 7119240, 7119241, 7119242 via cif-deposit CGI script.	7119242.cif