Crystallography Open Database

Information card for entry 1513730

Preview

Coordinates	1513730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H73 Cl
Calculated formula	C90 H73 Cl
SMILES	Clc1ccccc1.c1cccc2c(c3c4c(c5ccccc5c4c4C=C[C@@H]5[C@H](c4c3c12)[C@]12C(=C(c3ccccc13)c1c(cc(cc1C)C)C)C1=C(c3ccccc3[C@@]51c1c2cccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.Clc1ccccc1.c1cccc2c(c3c4c(c5ccccc5c4c4C=C[C@H]5[C@@H](c4c3c12)[C@@]12C(=C(c3ccccc13)c1c(cc(cc1C)C)C)C1=C(c3ccccc3[C@]51c1c2cccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Benz[c]indeno[2,1-a]fluorene: a 2,3-naphthoquinodimethane incorporated into an indenofluorene frame
Authors of publication	Miyoshi, Hirokazu; Nobusue, Shunpei; Shimizu, Akihiro; Hisaki, Ichiro; Miyata, Mikiji; Tobe, Yoshito
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	163
a	8.5044 ± 0.0001 Å
b	19.248 ± 0.0002 Å
c	20.4545 ± 0.0003 Å
α	82.0704 ± 0.0008°
β	78.1032 ± 0.0005°
γ	82.3308 ± 0.0007°
Cell volume	3225.9 ± 0.07 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
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.	1513730.cif
105120	2014-03-11	cif/ Adding structures of 1513727, 1513728, 1513729, 1513730 via cif-deposit CGI script.	1513730.cif