Crystallography Open Database

Information card for entry 4513128

Preview

Coordinates	4513128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 N O4
Calculated formula	C27 H25 N O4
SMILES	c1(c2c(c(c3c1cccc3)NC(=O)OC(C)(C)C)cccc2)C(=O)OCc1ccccc1
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	6.3637 ± 0.0005 Å
b	12.4181 ± 0.0009 Å
c	14.4825 ± 0.001 Å
α	82.365 ± 0.001°
β	86.136 ± 0.001°
γ	81.029 ± 0.001°
Cell volume	1119.18 ± 0.14 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	0.0515
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513128.cif
137833	2015-06-04	cif/ Adding structures of 4513119, 4513120, 4513121, 4513122, 4513123, 4513124, 4513125, 4513126, 4513127, 4513128, 4513129, 4513130 via cif-deposit CGI script.	4513128.cif