Crystallography Open Database

Information card for entry 7120981

7120980 << 7120981 >> 7120982

Preview

Coordinates	7120981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 B2 N12 O4 Te2 W2
Calculated formula	C36 H44 B2 N12 O4 Te2 W2
SMILES	[BH]12n3c(cc(C)[n]3[W](C#[Te][Te]#C[W]34(C#[O])([n]5n([BH](n6[n]3c(cc6C)C)n3[n]4c(cc3C)C)c(C)cc5C)C#[O])([n]3c(C)cc(n13)C)(C#[O])([n]1n2c(C)cc1C)C#[O])C
Title of publication	Bis(alkylidynyl)tellurides and ditellurides
Authors of publication	Frogley, Benjamin J.; Hill, Anthony F.; Manzano, Richard A.; Sharma, Manab
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2018
Journal volume	54
Journal issue	14
Pages of publication	1702 - 1705
a	20.1187 ± 0.0004 Å
b	13.9835 ± 0.0003 Å
c	36.0701 ± 0.001 Å
α	90°
β	104.18 ± 0.002°
γ	90°
Cell volume	9838.4 ± 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	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210834 (current)	2018-09-11	cif/7/12/ Updating bibliography in entries 7120979-7120982, 7121272.	7120981.cif
204198	2017-12-13	cif/ Adding structures of 7120979, 7120980, 7120981, 7120982 via cif-deposit CGI script.	7120981.cif