Crystallography Open Database

Information card for entry 4109593

Preview

Coordinates	4109593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H21 B F9 N3 O
Calculated formula	C37 H21 B F9 N3 O
SMILES	[B]12(OC)[n]3c4ccc3=C(c3n1c(cc3)C(=c1n2c(cc1)=C4c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Title of publication	Synthesis and Characterization of meso-Triarylsubporphyrins
Authors of publication	Yuichi Takeuchi; Atsushi Matsuda; Nagao Kobayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8271 - 8281
a	17.521 ± 0.005 Å
b	21.541 ± 0.006 Å
c	8.296 ± 0.002 Å
α	90°
β	91.057 ± 0.006°
γ	90°
Cell volume	3130.5 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.226
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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