Crystallography Open Database

Information card for entry 7221566

Preview

Coordinates	7221566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 Br O
Calculated formula	C19 H15 Br O
SMILES	Brc1ccc(cc1)C(O)(c1ccccc1)c1ccccc1
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	10.7736 ± 0.0002 Å
b	15.2684 ± 0.0003 Å
c	18.6621 ± 0.0003 Å
α	90°
β	104.275 ± 0.001°
γ	90°
Cell volume	2975.05 ± 0.09 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
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	0.0408
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7221566.cif
152145	2015-07-17	cif/ Adding structures of 7221566, 7221567, 7221568, 7221569, 7221570 via cif-deposit CGI script.	7221566.cif