Crystallography Open Database

Information card for entry 4518498

Preview

Coordinates	4518498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H68 Cl4 N4 O8
Calculated formula	C82 H68 Cl4 N4 O8
Title of publication	Correlation between the Intrinsic Photophysical Properties of the Spirobifluorene-Derived Monomer
Authors of publication	Wang, Jie; Shi, Dong
Journal of publication	ACS Omega
Year of publication	2021
Journal volume	6
Journal issue	8
Pages of publication	5972 - 5980
a	15.1676 ± 0.0012 Å
b	16.5831 ± 0.0013 Å
c	17.0312 ± 0.0013 Å
α	106.676 ± 0.002°
β	95.767 ± 0.003°
γ	116.781 ± 0.002°
Cell volume	3528.7 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1552
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.2504
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
262442 (current)	2021-03-04	cif/ Updating files of 4518498, 4518499, 4518500 Original log message: Adding full bibliography for 4518498--4518500.cif.	4518498.cif
262075	2021-02-19	cif/ Adding structures of 4518498 via cif-deposit CGI script.	4518498.cif