Crystallography Open Database

Information card for entry 4033333

Preview

Coordinates	4033333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H50 Cl6 N2 O6
Calculated formula	C58 H50 Cl6 N2 O6
Title of publication	Controllable Monobromination of Perylene Ring System: Synthesis of Bay-Functionalized Perylene Dyes.
Authors of publication	Takahashi, Masaki; Asaba, Kyohei; Lua, Trinh Thi; Inuzuka, Toshiyasu; Uemura, Naohiro; Sakamoto, Masami; Sengoku, Tetsuya; Yoda, Hidemi
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	624 - 631
a	12.6869 ± 0.0003 Å
b	37.5546 ± 0.0012 Å
c	11.2665 ± 0.0003 Å
α	90°
β	104.367 ± 0.002°
γ	90°
Cell volume	5200.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2709
Weighted residual factors for all reflections included in the refinement	0.2773
Goodness-of-fit parameter for all reflections included in the refinement	1.323
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227556 (current)	2019-11-12	cif/ Updating files of 4033333 Original log message: Adding full bibliography for 4033333.cif.	4033333.cif
205005	2018-01-10	cif/ Adding structures of 4033333 via cif-deposit CGI script.	4033333.cif