Crystallography Open Database

Information card for entry 7715486

Preview

Coordinates	7715486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H31 B10 Cu N2
Calculated formula	C13 H31 B10 Cu N2
SMILES	[Cu](=C1N(C(=C(N1C(C)C)C)C)C(C)C)[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671
Title of publication	From alkaline earth to coinage metal carboranyls.
Authors of publication	Pearce, Kyle G.; Morris, Louis J.; Robinson, Thomas P.; Johnson, Andrew L.; Mahon, Mary F.; Hill, Michael S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	15
Pages of publication	6653 - 6659
a	17.6117 ± 0.0001 Å
b	13.295 ± 0.0001 Å
c	17.8699 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4184.19 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291648 (current)	2024-05-05	cif/ Updating files of 7715481, 7715482, 7715483, 7715484, 7715485, 7715486 Original log message: Adding full bibliography for 7715481--7715486.cif.	7715486.cif
290588	2024-03-22	cif/ Adding structures of 7715481, 7715482, 7715483, 7715484, 7715485, 7715486 via cif-deposit CGI script.	7715486.cif