Crystallography Open Database

Information card for entry 4028036

Preview

Coordinates	4028036.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hexakis(5-methylfuran-2-yl)benzene
Chemical name	hexakis(5-methylfuran-2-yl)benzene
Formula	C36 H30 O6
Calculated formula	C36 H30 O6
SMILES	c1(c(c(c2oc(cc2)C)c(c(c1c1oc(cc1)C)c1oc(cc1)C)c1ccc(C)o1)c1oc(cc1)C)c1ccc(o1)C
Title of publication	Synthesis of Hexa(furan-2-yl)benzenes and Their π-Extended Derivatives
Authors of publication	Koichi Mitsudo; Jyunji Harada; Yo Tanaka; Hiroki Mandai; Chie Nishioka; Hideo Tanaka; Atsushi Wakamiya; Yasujiro Murata; Seiji Suga
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2763 - 2768
a	7.657 ± 0.004 Å
b	8.565 ± 0.005 Å
c	11.673 ± 0.007 Å
α	98.048 ± 0.01°
β	101.158 ± 0.007°
γ	97.855 ± 0.008°
Cell volume	733 ± 0.7 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93.15 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	0.0634
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178459 (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 4/02/80.	4028036.cif
94087	2014-01-21	cif/ Adding structures of 4028036 via cif-deposit CGI script.	4028036.cif