Crystallography Open Database

Information card for entry 1569315

Preview

Coordinates	1569315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Bi Cl2 N3
Calculated formula	C15 H12 Bi Cl2 N3
SMILES	[Bi](Cl)(Cl)(c1cnccc1)(c1cnccc1)c1cnccc1
Title of publication	Structural and dimensional control of porphyrin capsules using Group 15 tris(3-pyridyl) linkers.
Authors of publication	García-Romero, Álvaro; Miguel, Daniel; Wright, Dominic S.; Álvarez, Celedonio M; García-Rodríguez, Raúl
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	24
Pages of publication	6522 - 6530
a	9.4717 ± 0.0014 Å
b	15.5617 ± 0.0007 Å
c	14.976 ± 0.002 Å
α	90°
β	134.03 ± 0.03°
γ	90°
Cell volume	1587.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.05
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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

Version history

Revision	Date	Message	Files
284567 (current)	2023-06-29	cif/ Adding structures of 1569310, 1569311, 1569312, 1569313, 1569314, 1569315, 1569316, 1569317, 1569318, 1569319, 1569320 via cif-deposit CGI script.	1569315.cif