Crystallography Open Database

Information card for entry 8000549

Preview

Coordinates	8000549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H25 N2 O2
Calculated formula	C35 H25 N2 O2
SMILES	O1c2c(N3c4c1cc1ccccc1c4N1c4ccccc4Oc4cc5ccccc5c3c14)cccc2.CCCCCC
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	10.7291 ± 0.0002 Å
b	12.2843 ± 0.0003 Å
c	19.3087 ± 0.0004 Å
α	90°
β	93.931 ± 0.002°
γ	90°
Cell volume	2538.89 ± 0.09 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8000549.cif
269535	2021-10-04	cif/ Adding structures of 8000549 via cif-deposit CGI script.	8000549.cif