Crystallography Open Database

Information card for entry 4513124

Preview

Coordinates	4513124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O4
Calculated formula	C21 H21 N O4
SMILES	c12c(c(c3c(c1NC(=O)OC(C)(C)C)cccc3)C(=O)OC)cccc2
Title of publication	Pairwise Packing of Anthracene Fluorophore: Hydrogen-Bonding-Assisted Dimer Emission in Solid State
Authors of publication	Hisamatsu, Shugo; Masu, Hyuma; Takahashi, Masahiro; Kishikawa, Keiki; Kohmoto, Shigeo
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	5
Pages of publication	2291
a	9.8643 ± 0.0006 Å
b	10.0722 ± 0.0006 Å
c	10.5475 ± 0.0006 Å
α	68.919 ± 0.001°
β	68.608 ± 0.001°
γ	72.85 ± 0.001°
Cell volume	894.14 ± 0.09 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0473
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4513124.html