Crystallography Open Database

Information card for entry 1558427

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Structure parameters

Formula	C34 H18
Calculated formula	C34 H18
SMILES	c12c3c4c5ccccc5c5c3c3c(c6c5cccc6)cccc3c2cccc1c1c4cccc1
Title of publication	Build-Up of Double Carbohelicenes Using Nitroarenes: Dual Role of the Nitro Functionality as Activation and Leaving Group
Authors of publication	Zhou, Fulin; Zhou, Fujian; Su, Rongchuan; Yang, Yudong; You, Jingsong
Journal of publication	Chemical Science
Year of publication	2020
a	7.8468 ± 0.0006 Å
b	23.408 ± 0.002 Å
c	11.3681 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2088.1 ± 0.3 Å³
Cell temperature	292.2 ± 0.5 K
Ambient diffraction temperature	292.2 ± 0.5 K
Number of distinct elements	2
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	0.092
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.2225
Weighted residual factors for all reflections included in the refinement	0.23
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558427.cif
253463	2020-06-26	cif/ Adding structures of 1558426, 1558427 via cif-deposit CGI script.	1558427.cif