Crystallography Open Database

Information card for entry 7111751

Preview

Coordinates	7111751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 N2 O12 S2
Calculated formula	C36 H34 N2 O12 S2
SMILES	O(S(=O)(=O)c1ccc(cc1)C)CCOCCN1C(=O)c2c3c4c(C(=O)N(C(=O)c4cc2)CCOCCOS(=O)(=O)c2ccc(cc2)C)ccc3C1=O
Title of publication	Melt-induced fluorescent signature in a simple naphthalenediimide
Authors of publication	Bell, Toby D. M.; Bhosale, Sheshanath V.; Forsyth, Craig M.; Hayne, David; Ghiggino, Kenneth P.; Hutchison, James A.; Jani, Chintan H.; Langford, Steven J.; Lee, Marcia A.-P.; Woodward, Clint P.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	27
Pages of publication	4881 - 4883
a	4.8437 ± 0.0004 Å
b	7.3713 ± 0.0008 Å
c	23.573 ± 0.002 Å
α	95.651 ± 0.005°
β	95.316 ± 0.005°
γ	93.561 ± 0.005°
Cell volume	831.81 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111751.cif
96764	2014-01-29	cif/ Adding structures of 7111751 via cif-deposit CGI script.	7111751.cif