Crystallography Open Database

Information card for entry 4032146

Preview

Coordinates	4032146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H43
Calculated formula	C51 H43
Title of publication	Fluoreno[2,3-b]fluorene vs Indeno[2,1-b]fluorene: Unusual Relationship between the Number of π Electrons and Excitation Energy in m-Quinodimethane-Type Singlet Diradicaloids.
Authors of publication	Miyoshi, Hirokazu; Miki, Masahito; Hirano, Shintaro; Shimizu, Akihiro; Kishi, Ryohei; Fukuda, Kotaro; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Hisaki, Ichiro; Nakano, Masayoshi; Tobe, Yoshito
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	3
Pages of publication	1380 - 1388
a	19.8806 ± 0.0004 Å
b	7.9531 ± 0.0001 Å
c	24.0117 ± 0.0005 Å
α	90°
β	101.629 ± 0.0007°
γ	90°
Cell volume	3718.61 ± 0.12 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	2
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	0.0568
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193599 (current)	2017-03-04	cif/ Updating files of 4032146 Original log message: Adding full bibliography for 4032146.cif.	4032146.cif
190792	2017-01-21	cif/ Adding structures of 4032146 via cif-deposit CGI script.	4032146.cif