Crystallography Open Database

Information card for entry 1569082

Preview

Coordinates	1569082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H14 B5 N3 O10
Calculated formula	C3 H14 B5 N3 O10
SMILES	O1[B]2(OB(OB1O)O)OB(OB(O2)O)O.[N+](=C(N)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	9.9747 ± 0.0002 Å
b	11.2563 ± 0.0003 Å
c	11.6174 ± 0.0003 Å
α	90°
β	96.084 ± 0.002°
γ	90°
Cell volume	1297.03 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0306
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283556 (current)	2023-05-06	cif/ Adding structures of 1569082 via cif-deposit CGI script.	1569082.cif