Crystallography Open Database

Information card for entry 4035417

Preview

Coordinates	4035417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H27 N3
Calculated formula	C40 H27 N3
SMILES	n1c2ccc1=C(c1[nH]c(cc1)C(=C(c1ccccc1)c1nc(cc1)=C2c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis of meso-Tetraaryl Triphyrins(2.1.1).
Authors of publication	Panda, Kamakshya Nath; Thorat, Kishor G.; Ravikanth, Mangalampalli
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	20
Pages of publication	12945 - 12950
a	40.424 ± 0.004 Å
b	6.9876 ± 0.0005 Å
c	44.765 ± 0.004 Å
α	90°
β	110.991 ± 0.01°
γ	90°
Cell volume	11805 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1803
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.199
Weighted residual factors for all reflections included in the refinement	0.2471
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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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