Crystallography Open Database

Information card for entry 1511868

Preview

Structure parameters

Formula	C45 H35 Cl3 O4
Calculated formula	C45 H35 Cl3 O4
SMILES	ClC(Cl)Cl.COc1ccc(cc1)c1cc(c2ccc(cc2)OC)c2c3c1ccc1c3c(cc2)c(cc1c1ccc(cc1)OC)c1ccc(cc1)OC
Title of publication	Blue-emitting butterfly-shaped 1,3,5,9-tetraarylpyrenes: synthesis, crystal structures, and photophysical properties.
Authors of publication	Feng, Xing; Hu, Jian-Yong; Iwanaga, Fumitaka; Seto, Nobuyuki; Redshaw, Carl; Elsegood, Mark R. J.; Yamato, Takehiko
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	1318 - 1321
a	14.076 ± 0.003 Å
b	9.7666 ± 0.0019 Å
c	26.439 ± 0.005 Å
α	90°
β	95.169 ± 0.015°
γ	90°
Cell volume	3619.9 ± 1.3 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511868.cif
176729	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.	1511868.cif
85763	2013-05-07	cif/ Adding structures of 1511866, 1511867, 1511868 via cif-deposit CGI script.	1511868.cif