Crystallography Open Database

Information card for entry 1571709

Preview

Coordinates	1571709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H67 N
Calculated formula	C60 H67 N
SMILES	n1(CCCC)c2c(cc3c(c4ccccc4c3c2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c1cc1c3c(c(c1c2)c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc3
Title of publication	Difluorenoheteroles: topological control of π conjugation in diradicaloids and mixed-valence radical ions
Authors of publication	Prajapati, Bibek; Kwenda, Tendai; Lis, Tadeusz; Chmielewski, Piotr J.; Gómez-García, Carlos J.; Majewski, Marcin A.; Stępień, Marcin
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	26
Pages of publication	10101 - 10109
a	9.742 ± 0.002 Å
b	15.56 ± 0.004 Å
c	30.552 ± 0.012 Å
α	90°
β	93.27 ± 0.04°
γ	90°
Cell volume	4624 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	3
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	0.1197
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292880 (current)	2024-07-05	cif/ Updating files of 1571707, 1571708, 1571709 Original log message: Adding full bibliography for 1571707--1571709.cif.	1571709.cif
292038	2024-05-26	cif/ Adding structures of 1571707, 1571708, 1571709 via cif-deposit CGI script.	1571709.cif