Crystallography Open Database

Information card for entry 7218949

Preview

Coordinates	7218949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 I N2 O
Calculated formula	C33 H33 I N2 O
SMILES	[I-].n1(Cc2ccccc2)c2ccccc2c(c1)/C=C/C1=[N+](c2ccc3ccccc3c2C1(C)C)C.OC
Title of publication	Synthesis, crystal structures, spectral properties of double N-alkylated dimethine cyanine dyes as well as their interaction with biomolecules and living cells
Authors of publication	Jia, Hongliang; Lv, Ying; Wang, Shu; Sun, Dan; Wang, Lanying
Journal of publication	RSC Adv.
Year of publication	2014
a	12.386 ± 0.0014 Å
b	10.3493 ± 0.0013 Å
c	22.395 ± 0.003 Å
α	90°
β	100.695 ± 0.002°
γ	90°
Cell volume	2820.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0777
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
180520 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218949.cif
127979	2014-11-28	cif/ Adding structures of 7218948, 7218949 via cif-deposit CGI script.	7218949.cif