Crystallography Open Database

Information card for entry 4028071

Preview

Coordinates	4028071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H56 F12 Fe2 N4 O12 S4
Calculated formula	C58 H56 F12 Fe2 N4 O12 S4
Title of publication	Extended π-Conjugated Molecules Derived from Naphthalene Diimides toward Organic Emissive and Semiconducting Materials
Authors of publication	Yonghai Li; Guanxin Zhang; Ge Yang; Yunlong Guo; Chong'an Di; Xin Chen; Zitong Liu; Huiying Liu; Zhenzhen Xu; Wei Xu; Hongbing Fu; Deqing Zhang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2926 - 2934
a	8.1138 ± 0.0012 Å
b	13.118 ± 0.002 Å
c	15.489 ± 0.003 Å
α	81.523 ± 0.007°
β	81.844 ± 0.007°
γ	73.917 ± 0.006°
Cell volume	1557.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4028071.cif
94122	2014-01-21	cif/ Adding structures of 4028071 via cif-deposit CGI script.	4028071.cif