Crystallography Open Database

Information card for entry 4069758

Preview

Coordinates	4069758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 B F10 N2
Calculated formula	C29 H23 B F10 N2
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B]1([n]2c(c(c(c2=Cc2n1c(c(c2C)CC)C)C)CC)C)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Perfluoroaryl-Substituted Boron Dipyrrinato Complexes
Authors of publication	Bonnier, Catherine; Piers, Warren E.; Al-Sheikh Ali, Adeeb; Thompson, Alison; Parvez, Masood
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	16
Pages of publication	4845
a	10.023 ± 0.003 Å
b	11.41 ± 0.005 Å
c	12.439 ± 0.004 Å
α	75.18 ± 0.02°
β	79.36 ± 0.02°
γ	79.16 ± 0.02°
Cell volume	1336.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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