Crystallography Open Database

Information card for entry 1571784

Preview

Coordinates	1571784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H128 Cl N5 Si4 Zn
Calculated formula	C104 H128 Cl N5 Si4 Zn
Title of publication	Synergistic <i>meso</i>-β regulation of porphyrins: squeezing the band gap into the near-infrared I/II region.
Authors of publication	Qu, Chulin; Gong, Xinxin; Sun, Yufen; Gao, Hu; Cai, Fangjian; Zhao, Yue; Wu, Fan; Shen, Zhen
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	27
Pages of publication	10491 - 10498
a	16.041 ± 0.001 Å
b	17.7484 ± 0.0011 Å
c	19.0998 ± 0.0012 Å
α	107.001 ± 0.003°
β	106.988 ± 0.003°
γ	94.445 ± 0.003°
Cell volume	4893.7 ± 0.5 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1918
Residual factor for significantly intense reflections	0.1177
Weighted residual factors for significantly intense reflections	0.2874
Weighted residual factors for all reflections included in the refinement	0.3321
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293757 (current)	2024-08-05	cif/ Updating files of 1571783, 1571784 Original log message: Adding full bibliography for 1571783--1571784.cif.	1571784.cif
292232	2024-06-07	cif/ Adding structures of 1571783, 1571784 via cif-deposit CGI script.	1571784.cif