Crystallography Open Database

Information card for entry 1567076

Preview

Coordinates	1567076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C111 H127 N11 O4
Calculated formula	C111 H127 N11 O4
Title of publication	Controlled assembly of a bicyclic porphyrinoid and its 3-dimensional boron difluoride arrays
Authors of publication	Zhou, Weinan; Sarma, Tridib; Yang, Liu; Lei, Chuanhu; Sessler, Jonathan L.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	24
Pages of publication	7276 - 7282
a	14.7293 ± 0.0004 Å
b	18.9653 ± 0.0006 Å
c	22.0241 ± 0.0006 Å
α	66.815 ± 0.001°
β	72.348 ± 0.001°
γ	74.252 ± 0.002°
Cell volume	5307.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1788
Residual factor for significantly intense reflections	0.1249
Weighted residual factors for significantly intense reflections	0.311
Weighted residual factors for all reflections included in the refinement	0.3375
Goodness-of-fit parameter for all reflections included in the refinement	1.818
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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