Crystallography Open Database

Information card for entry 1555198

Preview

Coordinates	1555198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N2 O2
Calculated formula	C17 H14 N2 O2
SMILES	O=C1C2(N(c3ccccc3N2C)C)C(=O)c2ccccc12
Title of publication	Tuning the optical properties of spiro-centered charge-transfer dyes by extending the donor or acceptor part
Authors of publication	Wössner, Jan S.; Grenz, David C.; Kratzert, Daniel; Esser, Birgit
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	21
Pages of publication	3649
a	8.4028 ± 0.0002 Å
b	8.4685 ± 0.0002 Å
c	18.8231 ± 0.0005 Å
α	90°
β	91.121 ± 0.002°
γ	90°
Cell volume	1339.18 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
238386 (current)	2019-11-24	cif/ Adding structures of 1555198, 1555199, 1555200, 1555201, 1555202, 1555203, 1555204, 1555205 via cif-deposit CGI script.	1555198.cif