Crystallography Open Database

Information card for entry 8000550

Preview

Coordinates	8000550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H26 N2 O2
Calculated formula	C35 H26 N2 O2
SMILES	O1c2c(N(c3c1cccc3)c1c3N(c4c(Oc3cc3c1cccc3)cccc4)CCC)cc1ccccc1c2
Title of publication	Double Heterohelicenes Composed of Benzo[<i>b</i>]- and Dibenzo[<i>b</i>,<i>i</i>]phenoxazine: A Comprehensive Comparison of Their Electronic and Chiroptical Properties.
Authors of publication	Sakamaki, Daisuke; Tanaka, Shunya; Tanaka, Katsuki; Takino, Mayu; Gon, Masayuki; Tanaka, Kazuo; Hirose, Takashi; Hirobe, Daichi; Yamamoto, Hiroshi M.; Fujiwara, Hideki
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	38
Pages of publication	9283 - 9292
a	8.6191 ± 0.0006 Å
b	11.0586 ± 0.0009 Å
c	12.8995 ± 0.0009 Å
α	96.722 ± 0.007°
β	92.205 ± 0.007°
γ	90.967 ± 0.006°
Cell volume	1219.88 ± 0.16 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269536 (current)	2021-10-04	cif/ Adding structures of 8000550 via cif-deposit CGI script.	8000550.cif