Crystallography Open Database

Information card for entry 7711306

Preview

Coordinates	7711306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H38 B F10 N3 O
Calculated formula	C41 H38 B F10 N3 O
SMILES	[B]1(ON(c2[n]1cc(cc2)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)C(C)(C)C)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Boron complexes of π-extended nitroxide ligands exhibiting three-state redox processes and near-infrared-II (NIR-II) absorption properties.
Authors of publication	Nakamura, Marika; Hyakutake, Risa; Morisako, Shogo; Sasamori, Takahiro; Mizuhata, Yoshiyuki; Tokitoh, Norihiro; Nakashima, Kouichi; Fukumoto, Hiroki; Agou, Tomohiro
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	36
Pages of publication	13675 - 13680
a	9.8688 ± 0.0005 Å
b	10.8972 ± 0.0006 Å
c	18.0044 ± 0.0009 Å
α	95.144 ± 0.002°
β	100.083 ± 0.002°
γ	96.151 ± 0.002°
Cell volume	1883.69 ± 0.17 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0689
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
278014 (current)	2022-09-21	cif/ Adding structures of 7711305, 7711306, 7711307 via cif-deposit CGI script.	7711306.cif