Crystallography Open Database

Information card for entry 7018681

Preview

Coordinates	7018681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H12 B5 N O10
Calculated formula	C3 H12 B5 N O10
SMILES	[B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1(CC1)[NH3+]
Title of publication	Templated heptaborate and pentaborate salts of cyclo-alkylammonium cations: structural and thermal properties.
Authors of publication	Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.; Timmis, James L.; Varma, K. Sukumar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	15
Pages of publication	4396 - 4403
a	8.0079 ± 0.0002 Å
b	8.8634 ± 0.0003 Å
c	8.8643 ± 0.0002 Å
α	67.429 ± 0.002°
β	88.975 ± 0.002°
γ	75.965 ± 0.001°
Cell volume	561.64 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
179890 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/86.	7018681.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018681.cif
52161	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7018681, 7018682, 7018683, 7018684, 7018685 via cif-deposit CGI script.	7018681.cif