Crystallography Open Database

Information card for entry 1550821

Preview

Coordinates	1550821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H74 O4
Calculated formula	C72 H74 O4
SMILES	O(c1ccc(C#Cc2c3c4c5c(cc(cc5c(c(c4cc(c3)C(C)(C)C)C#Cc3ccc(OCCCC)cc3)C#Cc3ccc(OCCCC)cc3)C(C)(C)C)c2C#Cc2ccc(OCCCC)cc2)cc1)CCCC
Title of publication	Alkyloxy modified pyrene fluorophores with tunable photophysical and crystalline properties
Authors of publication	Kapf, Andreas; Eslahi, Hassan; Blanke, Meik; Saccone, Marco; Giese, Michael; Albrecht, Marcel
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	16
Pages of publication	6361
a	10.4191 ± 0.0005 Å
b	11.0485 ± 0.0005 Å
c	13.1357 ± 0.0005 Å
α	87.451 ± 0.002°
β	81.029 ± 0.001°
γ	75.138 ± 0.002°
Cell volume	1443.64 ± 0.11 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
224843 (current)	2019-11-08	cif/ Updating files of 1550821, 1550822 Original log message: Adding full bibliography for 1550821--1550822.cif.	1550821.cif
214422	2019-03-30	cif/ Adding structures of 1550821, 1550822 via cif-deposit CGI script.	1550821.cif