Crystallography Open Database

Information card for entry 1569314

Preview

Coordinates	1569314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C153 H110 Bi N15 Zn3
Calculated formula	C153 H110 Bi N15 Zn3
SMILES	[Bi](c1c[n]([Zn]234[n]5c6=C(c7n4c(C(=c4[n]3c(C(=c3n2c(=C(c5cc6)c2ccccc2)cc3)c2ccccc2)cc4)c2ccccc2)cc7)c2ccccc2)ccc1)(c1ccc[n]([Zn]234[n]5c6C(=c7n2c(=C(c2ccccc2)c2[n]3c(=C(c3n4c(C(=c5cc6)c4ccccc4)cc3)c3ccccc3)cc2)cc7)c2ccccc2)c1)c1ccc[n]([Zn]234n5c6=C(c7[n]2c(=C(c2n3c(C(=c3[n]4c(C(=c5cc6)c4ccccc4)cc3)c3ccccc3)cc2)c2ccccc2)cc7)c2ccccc2)c1.CCCCCC
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	11.5622 ± 0.0005 Å
b	21.0461 ± 0.0008 Å
c	27.9789 ± 0.0009 Å
α	86.862 ± 0.003°
β	79.147 ± 0.003°
γ	76.921 ± 0.003°
Cell volume	6512.6 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180.05 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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.	1569314.cif