Crystallography Open Database

Information card for entry 1572136

Preview

Coordinates	1572136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 N10 Ni O4
Calculated formula	C40 H30 N10 Ni O4
Title of publication	An n-type semiconducting diazaporphyrin-based hydrogen-bonded organic framework.
Authors of publication	Sakurai, Takahiro; Tanabe, Tappei; Iguchi, Hiroaki; Li, Zhuowei; Matsuda, Wakana; Tsutsui, Yusuke; Seki, Shu; Matsuda, Ryotaro; Shinokubo, Hiroshi
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	32
Pages of publication	12922 - 12927
a	7.6006 ± 0.0002 Å
b	22.3585 ± 0.0004 Å
c	20.9221 ± 0.0004 Å
α	90°
β	90.948 ± 0.002°
γ	90°
Cell volume	3554.97 ± 0.13 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1202
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
294461 (current)	2024-09-06	cif/ Updating files of 1572136 Original log message: Adding full bibliography for 1572136.cif.	1572136.cif
293444	2024-07-18	cif/ Adding structures of 1572136 via cif-deposit CGI script.	1572136.cif