Crystallography Open Database

Information card for entry 4022363

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Coordinates	4022363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 Br
Calculated formula	C12 H17 Br
SMILES	Brc1c(cc(cc1C)C(C)(C)C)C
Title of publication	Bridged Triarylamines: A New Class of Heterohelicenes
Authors of publication	Jason E. Field; Thomas J. Hill; D. Venkataraman
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	6071 - 6078
a	9.6439 ± 0.0004 Å
b	7.3388 ± 0.0002 Å
c	16.8992 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1196.04 ± 0.08 Å³
Cell temperature	298 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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