Crystallography Open Database

Information card for entry 7250576

Preview

Coordinates	7250576.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	11-bromo-benzophenanthren-3-yl (2-isopropyl-5-methyl-cyclohexyl) carbonate
Formula	C58 H58 Br2 O6
Calculated formula	C58 H58 Br2 O6
Title of publication	An efficient pathway to high persistence length helicenes from scalable [4]-helicene synthons
Authors of publication	Reinhard, Garrett L.; Dowling, Reed; Hewitt, Patrick; Varshney, Vikas; Simone, Davide L.
Journal of publication	RSC Advances
Year of publication	2025
Journal volume	15
Journal issue	26
Pages of publication	20935 - 20943
a	9.2662 ± 0.0001 Å
b	8.5188 ± 0.0002 Å
c	31.277 ± 0.0004 Å
α	90°
β	93.481 ± 0.001°
γ	90°
Cell volume	2464.35 ± 0.07 Å³
Cell temperature	200 ± 0.11 K
Ambient diffraction temperature	200 ± 0.11 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300151 (current)	2025-06-21	cif/ Adding structures of 7250572, 7250573, 7250574, 7250575, 7250576, 7250577 via cif-deposit CGI script.	7250576.cif