Crystallography Open Database

Information card for entry 1565042

Preview

Coordinates	1565042.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-hydroxybutan-2-aminium tetra(imidazol-1-yl)borate dihydrate
Formula	C20 H36 B N9 O3
Calculated formula	C20 H36 B N9 O3
SMILES	[B](n1c(ncc1)C)(n1c(ncc1)C)(n1c(ncc1)C)n1c(ncc1)C.OCC([NH3+])CC.O.O
Title of publication	Simplifying and expanding the scope of boron imidazolate framework (BIF) synthesis using mechanochemistry
Authors of publication	Lennox, Cameron B.; Do, Jean-Louis; Crew, Joshua G.; Arhangelskis, Mihails; Titi, Hatem M.; Howarth, Ashlee J.; Farha, Omar K.; Friščić, Tomislav
Journal of publication	Chemical Science
Year of publication	2021
a	7.3725 ± 0.0002 Å
b	7.2227 ± 0.0002 Å
c	23.4925 ± 0.0006 Å
α	90°
β	97.826 ± 0.002°
γ	90°
Cell volume	1239.31 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
270103 (current)	2021-10-29	cif/ Adding structures of 1565041, 1565042, 1565043 via cif-deposit CGI script.	1565042.cif