Crystallography Open Database

Information card for entry 1567797

Preview

Coordinates	1567797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H61
Calculated formula	C75 H61
SMILES	Cc1c(c(cc(C)c1)C)c1c2c3c(c4c5c6c3c3c7c8c(c9c(c(cc5c(c5c(cc(cc5C)C)C)c5ccccc45)c68)cc(C(C)(C)C)cc9)ccc7c4ccc(C(C)(C)C)cc4c3c2)c2ccccc12.c1ccccc1
Title of publication	Synthesis of Zigzag- and Fjord-Edged Nanographene with Dual Amplified Spontaneous Emission
Authors of publication	Xu, Xiushang; Serra, Gianluca; Villa, Andrea; Muñoz-Mármol, Rafael; Vasylevskyi, Serhii; Gadea, Marcos; Lucotti, Andrea; Lin, Zesen; Boj, Pedro G.; Kabe, Ryota; Tommasini, Matteo; Diaz-Garcia, Maria Angeles; Scotognella, Francesco; Paternò, Giuseppe Maria; Narita, Akimitsu
Journal of publication	Chemical Science
Year of publication	2022
a	18.1166 ± 0.0005 Å
b	19.1083 ± 0.0009 Å
c	19.7848 ± 0.001 Å
α	114.665 ± 0.005°
β	95.802 ± 0.003°
γ	90.221 ± 0.003°
Cell volume	6184.2 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1181
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1567797.cif
278631	2022-10-19	cif/ Adding structures of 1567797 via cif-deposit CGI script.	1567797.cif