Crystallography Open Database

Information card for entry 4037060

Preview

Coordinates	4037060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H29 N
Calculated formula	C40 H29 N
SMILES	n1(c2cc3c(cc2c2c1cc1c4c(ccc5c4cccc5)ccc1c2)ccc1c3c2c(cccc2)cc1)CCCC
Title of publication	Synthesis and Photophysical Properties of Aza[n]helicenes.
Authors of publication	Upadhyay, Gourav M.; Talele, Harish R.; Bedekar, Ashutosh V.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7751 - 7759
a	31.2176 ± 0.0006 Å
b	7.90971 ± 0.00014 Å
c	22.4566 ± 0.0004 Å
α	90°
β	101.112 ± 0.0017°
γ	90°
Cell volume	5441.08 ± 0.17 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
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	0.0882
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2116
Weighted residual factors for all reflections included in the refinement	0.2224
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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