Crystallography Open Database

Information card for entry 1562363

Preview

Coordinates	1562363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Br N O2
Calculated formula	C30 H30 Br N O2
SMILES	[Br-].Oc1c(c2ccccc2cc1)c1c(O)ccc2c1cccc2.c1ccccc1C[N+](C)(C)C
Title of publication	The Crystal Structure of an Inclusion Complex of Benzyltrimethylammonium Bromide with (<i>R</i>)-(+)-1,1′-binaphthalene-2,2′-diol
Authors of publication	Marfo-OWUSU, Emmanuel; THOMPSON, Amber L.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2021
Journal volume	37
Journal issue	0
Pages of publication	19 - 20
a	10.5345 ± 0.0001 Å
b	9.9038 ± 0.0001 Å
c	12.7437 ± 0.0001 Å
α	90°
β	104.117 ± 0.0004°
γ	90°
Cell volume	1289.42 ± 0.02 Å³
Cell temperature	0 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for all reflections	0.0583
Weighted residual factors for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	1.0868
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
264970 (current)	2021-05-05	cif/ Adding structures of 1562363 via cif-deposit CGI script.	1562363.cif