Crystallography Open Database

Information card for entry 7025335

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Structure parameters

Formula	C6 H18 B5 N O11
Calculated formula	C6 H18 B5 N O11
SMILES	[B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1CCC[NH+]1CCO
Title of publication	Structural (XRD) and thermal (DSC, TGA) and BET analysis of materials derived from non-metal cation pentaborate salts.
Authors of publication	Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.; Knox, David A.; Timmis, James L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	16
Pages of publication	3944 - 3951
a	9.0191 ± 0.0002 Å
b	17.8062 ± 0.0005 Å
c	9.4544 ± 0.0003 Å
α	90°
β	99.373 ± 0.002°
γ	90°
Cell volume	1498.07 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7025335.cif
179959	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/53.	7025335.cif
92943	2014-01-12	cif/ Adding structures of 7025331, 7025332, 7025333, 7025334, 7025335, 7025336, 7025337, 7025338, 7025339 via cif-deposit CGI script.	7025335.cif