Crystallography Open Database

Information card for entry 4026926

Preview

Coordinates	4026926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 O2
Calculated formula	C50 H44 O2
SMILES	c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)cc1c(c2)[C@@]2(c3c(C4(c5c([C@@]1(C)C24C)cccc5)C)cccc3)C.O(C(=O)C)CC
Title of publication	Single-wing Extended Tribenzotriquinacenes via Bowl-shaped Dehydrobenzene and Isobenzofuran Tribenzotriquinacene Derivatives
Authors of publication	Wen-Xue Niu; Er-Qun Yang; Zi-Fa Shi; Xiao-Ping Cao; Dietmar Kuck
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1422 - 1434
a	11.063 ± 0.003 Å
b	11.841 ± 0.003 Å
c	15.632 ± 0.004 Å
α	106.815 ± 0.013°
β	100.455 ± 0.013°
γ	97.499 ± 0.012°
Cell volume	1890.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1073
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.2039
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026926.cif
80990	2013-04-12	cif/ Adding structures of 4026926 via cif-deposit CGI script.	4026926.cif