Crystallography Open Database

Information card for entry 1568624

Preview

Coordinates	1568624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H88 B2 N6
Calculated formula	C66 H88 B2 N6
SMILES	B1(N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)N1C=C(C(C(=C1)C)=C1C(=CN(B2N(c3c(cccc3C(C)C)C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)C=C1C)C)C
Title of publication	Multiple stable redox states and tunable ground states <i>via</i> the marriage of viologens and Chichibabin's hydrocarbon.
Authors of publication	Dai, Yuyang; Xie, Zhuofeng; Bao, Manling; Liu, Chunmeng; Su, Yuanting
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	13
Pages of publication	3548 - 3553
a	32.041 ± 0.003 Å
b	12.9784 ± 0.0011 Å
c	16.7286 ± 0.0014 Å
α	90°
β	117.642 ± 0.002°
γ	90°
Cell volume	6162.5 ± 0.9 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282285 (current)	2023-04-04	cif/ Updating files of 1568622, 1568623, 1568624, 1568625 Original log message: Adding full bibliography for 1568622--1568625.cif.	1568624.cif
281752	2023-03-09	cif/ Adding structures of 1568622, 1568623, 1568624, 1568625 via cif-deposit CGI script.	1568624.cif