Crystallography Open Database

Information card for entry 4030017

Preview

Coordinates	4030017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20
Calculated formula	C30 H20
SMILES	c1c2cccc1c1cc(c3cc(c4cc(c5cc2ccc5)ccc4)ccc3)ccc1
Title of publication	Cyclo-meta-phenylene Revisited: Nickel-Mediated Synthesis, Molecular Structures, and Device Applications.
Authors of publication	Xue, Jing Yang; Ikemoto, Koki; Takahashi, Norihisa; Izumi, Tomoo; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	20
Pages of publication	9735 - 9739
a	16.2882 ± 0.0018 Å
b	5.4529 ± 0.0007 Å
c	22.623 ± 0.003 Å
α	90°
β	107.144 ± 0.003°
γ	90°
Cell volume	1920 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178479 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030017.cif
127127	2014-11-12	cif/ Updating files of 4030014, 4030015, 4030016, 4030017, 4030018 Original log message: Adding full bibliography for 4030014--4030018.cif.	4030017.cif
125173	2014-10-09	cif/ Adding structures of 4030017 via cif-deposit CGI script.	4030017.cif