Crystallography Open Database

Information card for entry 1505101

Preview

Coordinates	1505101.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7,7-bis(4-bromoanilino)-8,8-dicyanoquinodimethane
Chemical name	7,7-bis(4-bromoanilino)-8,8-dicyanoquinodimethane
Formula	C28 H14 Br2 N6 O2
Calculated formula	C28 H14 Br2 N6 O2
SMILES	C(=O)N(C)C.c1c(Br)ccc(NC(Nc2ccc(Br)cc2)=C2C=CC(=C(C#N)C#N)C=C2)c1.CN(C)C=O
Title of publication	Formation and Growth of Molecular Nanocrystals Probed by their Optical Properties
Authors of publication	Patra, A.; Hebalkar, N.; Sreedhar, B.; Radhakrishnan, T.P.
Journal of publication	Journal of Physical Chemistry C
Year of publication	2007
Journal volume	111
Journal issue	44
Pages of publication	16184
a	9.2737 ± 0.0006 Å
b	12.4464 ± 0.0008 Å
c	14.1679 ± 0.0009 Å
α	94.581 ± 0.001°
β	107.837 ± 0.001°
γ	110.335 ± 0.001°
Cell volume	1427.54 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0466
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	1505101.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505101.cif
45341	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505101 via cif-deposit CGI script.	1505101.cif