Crystallography Open Database

Information card for entry 7220773

7220772 << 7220773 >> 7220774

Preview

Coordinates	7220773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 Cl2 N4 O3
Calculated formula	C35 H38 Cl2 N4 O3
SMILES	O1c2c(C3(N(/N=C(c4ccc(O)cc4)\C)C(=O)c4c3cccc4)c3c1cc(NCC)c(c3)C)cc(c(NCC)c2)C.ClCCl
Title of publication	Crystalline arrays of molecular rotors with TIPS-trityl and phenolic-trityl stators using phenylene, 1,2-difluorophenylene and pyridine rotators
Authors of publication	Arcos-Ramos, Rafael; Rodriguez-Molina, Braulio; Ramirez-Montes, Pedro; Gonzalez-Rodriguez, Edgar; Ochoa, Maria; Santillan, Rosa; Farfán, Norberto; Garcia-Garibay, Miguel A
Journal of publication	RSC Adv.
Year of publication	2015
a	14.119 ± 0.004 Å
b	15.494 ± 0.005 Å
c	15.319 ± 0.005 Å
α	90°
β	105.08 ± 0.005°
γ	90°
Cell volume	3235.8 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1039
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220773.cif
139252	2015-06-16	cif/ Adding structures of 7220772, 7220773, 7220774, 7220775, 7220776 via cif-deposit CGI script.	7220773.cif