Crystallography Open Database

Information card for entry 1547526

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Structure parameters

Formula	C35 H31 F12 N3 O P2
Calculated formula	C35 H31 F12 N3 O P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(c1ccc2cc(/C=C/c3cc4[n+](CCc5ccc6CC[n+]7ccccc7c6c45)cc3)ccc2c1)C.N#CC
Title of publication	Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.
Authors of publication	Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip
Journal of publication	The journal of physical chemistry. A
Year of publication	2017
Journal volume	121
Journal issue	31
Pages of publication	5842 - 5855
a	13.703 ± 0.001 Å
b	22.2261 ± 0.0015 Å
c	23.066 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	7025.1 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547526.cif
201660	2017-10-04	cif/ Adding structures of 1547526 via cif-deposit CGI script.	1547526.cif