Crystallography Open Database

Information card for entry 1569081

Preview

Coordinates	1569081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H18 B5 N3 O10
Calculated formula	C5 H18 B5 N3 O10
SMILES	[B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C(=[NH2+])(N(C)C)N(C)C
Title of publication	Structural (XRD) Characterization and an Analysis of H-Bonding Motifs in Some Tetrahydroxidohexaoxidopentaborate(1-) Salts of <i>N</i>-Substituted Guanidinium Cations.
Authors of publication	Beckett, Michael A.; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2023
Journal volume	28
Journal issue	7
Pages of publication	3273
a	9.5035 ± 0.0003 Å
b	9.5151 ± 0.0003 Å
c	10.4386 ± 0.0003 Å
α	65.381 ± 0.001°
β	69.049 ± 0.002°
γ	88.603 ± 0.002°
Cell volume	792.72 ± 0.04 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	0.0493
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
283555 (current)	2023-05-06	cif/ Adding structures of 1569081 via cif-deposit CGI script.	1569081.cif