Crystallography Open Database

Information card for entry 4124311

Preview

Coordinates	4124311.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Laine_Dyad_2014
Chemical name	[Py(ph)2-TP+](BF4)
Formula	C41 H31 B Cl2 F4 N2
Calculated formula	C41 H31 B Cl2 F4 N2
SMILES	[n+]1(c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1c(cncc1c1ccccc1)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	Kinetics of Multielectron Transfers and Redox-Induced Structural Changes in N-Aryl-Expanded Pyridiniums: Establishing Their Unusual, Versatile Electrophoric Activity.
Authors of publication	Lachmanová, Štěpánka; Dupeyre, Grégory; Tarábek, Ján; Ochsenbein, Philippe; Perruchot, Christian; Ciofini, Ilaria; Hromadová, Magdaléna; Pospíšil, Lubomír; Lainé, Philippe P
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	35
Pages of publication	11349 - 11364
a	9.7854 ± 0.0002 Å
b	15.4462 ± 0.0003 Å
c	22.2111 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3357.15 ± 0.11 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for all reflections included in the refinement	2.1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
160531 (current)	2015-10-06	cif/ Updating files of 4124311 Original log message: Adding full bibliography for 4124311.cif.	4124311.cif
153803	2015-08-31	cif/ Adding structures of 4124311 via cif-deposit CGI script.	4124311.cif