Crystallography Open Database

Information card for entry 4038120

Preview

Coordinates	4038120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 O4
Calculated formula	C21 H12 O4
SMILES	O1c2c(c3c(OC41C(=O)c1c(C4=O)cccc1)cccc3)cccc2
Title of publication	Spiroconjugated Donor-σ-Acceptor Charge-Transfer Dyes: Effect of the π-Subsystems on the Optoelectronic Properties.
Authors of publication	Wössner, Jan S; Esser, Birgit
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	5048 - 5057
a	11.825 ± 0.015 Å
b	17.04 ± 0.03 Å
c	16.23 ± 0.02 Å
α	90°
β	109.86 ± 0.03°
γ	90°
Cell volume	3076 ± 8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.06 K
Number of distinct elements	3
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	0.0914
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1686
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
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
250444 (current)	2020-04-07	cif/4 Fixing Z values and formulae	4038120.cif
250097	2020-04-04	cif/ Updating files of 4038114, 4038115, 4038116, 4038117, 4038118, 4038119, 4038120, 4038121, 4038122, 4038123, 4038124 Original log message: Adding full bibliography for 4038114--4038124.cif.	4038120.cif
249756	2020-03-27	cif/ Adding structures of 4038114, 4038115, 4038116, 4038117, 4038118, 4038119, 4038120, 4038121, 4038122, 4038123, 4038124 via cif-deposit CGI script.	4038120.cif