Crystallography Open Database

Information card for entry 4108797

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Coordinates	4108797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H47 N3 O
Calculated formula	C58 H46.99 N3 O
Title of publication	A Facile One-Pot Synthesis of meso-Aryl-Substituted [14]Triphyrin(2.1.1)
Authors of publication	Zhao-Li Xue; Zhen Shen; John Mack; Daiki Kuzuhara; Hiroko Yamada; Tetsuo Okujima; Noboru Ono; Xiao-Zeng You; Nagao Kobayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16478 - 16479
a	14.3541 ± 0.0016 Å
b	14.7454 ± 0.0014 Å
c	22.349 ± 0.003 Å
α	90°
β	108.054 ± 0.002°
γ	90°
Cell volume	4497.4 ± 0.9 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
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	0.0759
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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