Crystallography Open Database

Information card for entry 7041517

Preview

Coordinates	7041517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 F12 Fe N2 P2
Calculated formula	C32 H28 F12 Fe N2 P2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1cc2[n+](cc1)CCc1ccc3CC[n+]4ccccc4c3c21)[cH]1[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Ferrocenyl helquats: unusual chiral organometallic nonlinear optical chromophores.
Authors of publication	Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Sánchez, Sergio; Jirásek, Michael; Joshi, Vishwas D.; Vávra, Jan; Khobragade, Dushant; Pospíšil, Lubomír; Ramešová, Šárka; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Van Steerteghem, Nick; Brunschwig, Bruce S.; Teplý, Filip
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	4
Pages of publication	1052 - 1064
a	11.4717 ± 0.0004 Å
b	11.7174 ± 0.0004 Å
c	13.2142 ± 0.0005 Å
α	70.568 ± 0.001°
β	75.978 ± 0.001°
γ	79.815 ± 0.001°
Cell volume	1616.13 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0931
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191609 (current)	2017-02-04	cif/ Updating files of 7041517 Original log message: Adding full bibliography for 7041517.cif.	7041517.cif
189293	2016-12-21	cif/ Adding structures of 7041517 via cif-deposit CGI script.	7041517.cif