Crystallography Open Database

Information card for entry 1519853

1519852 << 1519853 >> 1519854

Preview

Coordinates	1519853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H51 I6 N2
Calculated formula	C46 H51 I6 N2
SMILES	I[I-]I.II.Ic1ccccc1.N12N3c4ccc(cc4c4cc(cc(c34)c3c1c(cc(c3)C(C)(C)C)c1c2ccc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Acid/base-regulated reversible electron transfer disproportionation of N‒N linked bicarbazole and biacridine derivatives
Authors of publication	Pandit, Palash; Yamamoto, Koji; Nakamura, Toshikazu; Nishimura, Katsuyuki; Kurashige, Yuki; Yanai, Takeshi; Nakamura, Go; Masaoka, Shigeyuki; Furukawa, Ko; Yakiyama, Yumi; Kawano, Masaki; Higashibayashi, Shuhei
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	7
Pages of publication	4160
a	15.047 ± 0.003 Å
b	24.399 ± 0.005 Å
c	13.754 ± 0.003 Å
α	90°
β	108.9 ± 0.03°
γ	90°
Cell volume	4777.3 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
143350 (current)	2015-07-10	cif/ Updating files of 1519852, 1519853, 1519854, 1519855 Original log message: Adding full bibliography for 1519852--1519855.cif.	1519853.cif
137177	2015-05-22	cif/ Adding structures of 1519852, 1519853, 1519854, 1519855 via cif-deposit CGI script.	1519853.cif