Crystallography Open Database

Information card for entry 1569079

Preview

Coordinates	1569079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H23 B6 N3 O13
Calculated formula	C6 H23 B6 N3 O13
SMILES	[NH+](=C(N(C)C)N(C)C)C.O1[B]2(OB(OB1O)O)OB(OB(O2)O)O.OB(O)O
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	9.4957 ± 0.0001 Å
b	11.449 ± 0.0001 Å
c	16.8459 ± 0.0001 Å
α	90°
β	98.071 ± 0.001°
γ	90°
Cell volume	1813.28 ± 0.03 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	0.0268
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283553 (current)	2023-05-06	cif/ Adding structures of 1569079 via cif-deposit CGI script.	1569079.cif