Crystallography Open Database

Information card for entry 7221568

Preview

Coordinates	7221568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Br O
Calculated formula	C20 H17 Br O
SMILES	Brc1ccc(C(OC)(c2ccccc2)c2ccccc2)cc1
Title of publication	Aspects of crystal engineering arising from packing behavior of functional mono para-substituted trityl compounds
Authors of publication	Knepper, Ingo; Seichter, Wilhelm; Skobridis, Konstantinos; Theodorou, Vassiliki; Weber, Edwin
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	33
Pages of publication	6355
a	12.152 ± 0.0003 Å
b	13.7838 ± 0.0003 Å
c	9.579 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1604.49 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
171082 (current)	2015-12-09	cif/ Updating files of 7221566, 7221567, 7221568, 7221569, 7221570 Original log message: Adding full bibliography for 7221566--7221570.cif.	7221568.cif
152145	2015-07-17	cif/ Adding structures of 7221566, 7221567, 7221568, 7221569, 7221570 via cif-deposit CGI script.	7221568.cif