Crystallography Open Database

Information card for entry 7153192

Preview

Coordinates	7153192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H64 N2
Calculated formula	C60 H64 N2
SMILES	c12c3c(c4c5c6c(c(c4c2cc(cc1cc(c3)C(C)(C)C)C(C)(C)C)C#Cc1ccc(N(C)C)cc1)cc(cc6cc(c5)C(C)(C)C)C(C)(C)C)C#Cc1ccc(N(C)C)cc1
Title of publication	Synthesis and physical properties of zethrene derivatives bearing donor/acceptor substituents at 7,14-positions.
Authors of publication	Hibi, Daijiro; Kitabayashi, Kenichi; Shimizu, Akihiro; Umeda, Rui; Tobe, Yoshito
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	47
Pages of publication	8256 - 8261
a	13.3513 ± 0.0016 Å
b	13.8685 ± 0.0018 Å
c	14.6594 ± 0.0016 Å
α	109.672 ± 0.003°
β	99.92 ± 0.003°
γ	95.891 ± 0.004°
Cell volume	2479.7 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1486
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.1936
Weighted residual factors for all reflections included in the refinement	0.2516
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180317 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153192.cif
91659	2013-12-13	cif/ Adding structures of 7153192 via cif-deposit CGI script.	7153192.cif