Crystallography Open Database

Information card for entry 7219955

7219954 << 7219955 >> 7219956

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Structure parameters

Formula	C36 H34 N2 O6
Calculated formula	C36 H34 N2 O6
SMILES	CC(COc1ccccc1C(=O)Nc1c2c(ccc1)C(=O)c1c(NC(=O)c3c(cccc3)OCC(C)C)cccc1C2=O)C
Title of publication	Bifurcated hydrogen bonding mediated planar 9,10-anthraquinone dyes: synthesis, structure and property
Authors of publication	Yang, Yong; Wu, Qiao Xia; Xue, Min
Journal of publication	RSC Adv.
Year of publication	2015
a	5.155 ± 0.001 Å
b	23.851 ± 0.005 Å
c	11.944 ± 0.002 Å
α	90°
β	93.18 ± 0.03°
γ	90°
Cell volume	1466.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.097
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219955.cif
180530	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/99.	7219955.cif
134183	2015-03-20	cif/ Adding structures of 7219955 via cif-deposit CGI script.	7219955.cif