Crystallography Open Database

Information card for entry 7217453

Preview

Coordinates	7217453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.23 H27.68 Br2.74 N4
Calculated formula	C31.226 H27.678 Br2.736 N4
Title of publication	Tröger's base quasiracemates and crystal packing tendencies
Authors of publication	Cross, Jacob T.; Rossi, Nicholas A.; Serafin, Mateusz; Wheeler, Kraig A.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	31
Pages of publication	7251
a	6.3568 ± 0.0004 Å
b	10.4138 ± 0.0007 Å
c	10.7105 ± 0.0007 Å
α	82.302 ± 0.004°
β	75.969 ± 0.003°
γ	82.058 ± 0.003°
Cell volume	677.53 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180505 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/74.	7217453.cif
121462	2014-08-06	cif/ Adding structures of 7217450, 7217451, 7217452, 7217453, 7217454, 7217455, 7217456, 7217457 via cif-deposit CGI script.	7217453.cif