Crystallography Open Database

Information card for entry 1550180

Preview

Coordinates	1550180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 N2 Ru2
Calculated formula	C42 H40 N2 Ru2
SMILES	[Ru]12345678([RuH]9%10%11%12([N]1(=[CH]4[CH]7=[N]29C)C)([CH]1=[CH]%11c2c([CH]%10=[CH]%12c4ccccc14)cccc2)[H]8)[CH]1c2c([CH]3=[CH]5c3ccccc3[CH]6=1)cccc2.c1ccccc1
Title of publication	Brønsted Acid-Catalyzed Aromatic Annulation of Alkoxyallenes with Naphthols: A Reaction Sequence to Larger π-Conjugated Naphthopyrans with Aggregation-Induced Emission Characters
Authors of publication	Zhang, Jinlong; Zhu, Lu; Shen, Kang; Yang, Huameng; Hang, Xiaochun; Jiang, Gaoxi
Journal of publication	Chemical Science
Year of publication	2019
a	13.4659 ± 0.001 Å
b	14.5842 ± 0.0012 Å
c	17.9402 ± 0.0014 Å
α	83.467 ± 0.003°
β	80.563 ± 0.002°
γ	79.39 ± 0.003°
Cell volume	3403.4 ± 0.5 Å³
Cell temperature	109 ± 2 K
Ambient diffraction temperature	108.8 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
211770 (current)	2018-11-03	cif/ Adding structures of 1550178, 1550179, 1550180, 1550181, 1550182 via cif-deposit CGI script.	1550180.cif