Crystallography Open Database

Information card for entry 1570240

Preview

Coordinates	1570240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H30 N2
Calculated formula	C48 H30 N2
SMILES	N1/C(=C2/N=C(c3c2c(c2c(c3)cccc2)c2ccccc2)c2ccccc2)c2c(C=1c1ccccc1)cc1c(c2c2ccccc2)cccc1
Title of publication	Synthesis of a new fluorophore: wavelength-tunable bisbenzo[<i>f</i>]isoindolylidenes.
Authors of publication	Ye, Changqing; Huang, Rui; Chiou, Mong-Feng; Wang, Bo; Li, Daliang; Bao, Hongli
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	45
Pages of publication	13151 - 13158
a	19.1849 ± 0.0011 Å
b	8.0013 ± 0.0004 Å
c	21.2949 ± 0.0013 Å
α	90°
β	96.72 ± 0.005°
γ	90°
Cell volume	3246.4 ± 0.3 Å³
Cell temperature	100.01 ± 0.13 K
Ambient diffraction temperature	100.01 ± 0.13 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	0.0778
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288767 (current)	2024-01-06	cif/ Updating files of 1570237, 1570238, 1570239, 1570240 Original log message: Adding full bibliography for 1570237--1570240.cif.	1570240.cif
287260	2023-11-05	cif/ Adding structures of 1570237, 1570238, 1570239, 1570240 via cif-deposit CGI script.	1570240.cif