Crystallography Open Database

Information card for entry 1517790

Preview

Coordinates	1517790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H72 O8
Calculated formula	C68 H72 O8
SMILES	O(c1c2cc(cc1)c1ccc(OCC)c(c1)Cc1c(OCC)ccc(c3cc(Cc4c(OCC)ccc(c4)c4cc(c(OCC)cc4)Cc4c(OCC)ccc(c5cc(C2)c(OCC)cc5)c4)c(OCC)cc3)c1)CC
Title of publication	Biphen[n]arenes
Authors of publication	Chen, Huanqing; Fan, Jiazeng; Hu, Xiaoshi; Ma, Junwei; Wang, Shilu; Li, Jian; Yu, Yihua; Jia, Xueshun; Li, Chunju
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	197
a	11.5532 ± 0.0019 Å
b	30.664 ± 0.005 Å
c	7.71 ± 0.0013 Å
α	90°
β	90.771 ± 0.003°
γ	90°
Cell volume	2731.2 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0795
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517790.cif
130980	2015-02-04	cif/ Updating files of 1517789, 1517790 Original log message: Adding full bibliography for 1517789--1517790.cif.	1517790.cif
123958	2014-09-18	cif/ Adding structures of 1517789, 1517790 via cif-deposit CGI script.	1517790.cif