Crystallography Open Database

Information card for entry 4001091

Preview

Coordinates	4001091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C0.63 H0.38 N0.13 O0.06
Calculated formula	C2.5 H1.5 N0.5 O0.25
SMILES	c1ccc(cc1)c1nnc(o1)c1cc(cc(c1)c1nnc(o1)c1ccccc1)c1nnc(o1)c1ccccc1
Title of publication	New All-Aromatic Liquid Crystal Architectures
Authors of publication	Zafiropoulos, Nicholas A.; Choi, E-Joon; Dingemans, Theo; Lin, Wenbin; Samulski, Edward T.
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	12
Pages of publication	3821
a	7.5018 ± 0.0007 Å
b	12.116 ± 0.0012 Å
c	26.764 ± 0.002 Å
α	90°
β	97.467 ± 0.002°
γ	90°
Cell volume	2412 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001091.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001091.cif
41841	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001091 via cif-deposit CGI script.	4001091.cif