Crystallography Open Database

Information card for entry 1559294

Preview

Coordinates	1559294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 F12 N4 P2
Calculated formula	C44 H32 F12 N4 P2
SMILES	c1(ccccc1)[n+]1c(c2ccc(c3n(c4c(cccc4)[n+]3c3ccccc3)c3ccccc3)cc2)n(c2c1cccc2)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Phenylene-bridged bis(benzimidazolium) (BBIm2+): a dicationic organic photoredox catalyst
Authors of publication	Kodama, Takuya; Kubo, Maiko; Shinji, Wataru; Ohkubo, Kei; Tobisu, Mamoru
Journal of publication	Chemical Science
Year of publication	2020
a	17.9121 ± 0.0006 Å
b	22.9333 ± 0.0008 Å
c	22.1479 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	9098 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.1396
Residual factor for significantly intense reflections	0.1005
Weighted residual factors for significantly intense reflections	0.246
Weighted residual factors for all reflections included in the refinement	0.2714
Goodness-of-fit parameter for all reflections included in the refinement	1.0321
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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