Crystallography Open Database

Information card for entry 7112086

7112085 << 7112086 >> 7112087

Preview

Coordinates	7112086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N O4
Calculated formula	C29 H27 N O4
SMILES	O(c1ccc2CCc3c4C(=O)N(CCC)C(=O)c4c4c(c5cc(OC)ccc5CC4)c3c2c1)C
Title of publication	Tetrahydro[5]helicene-based imide dyes with intense fluorescence in both solution and solid state
Authors of publication	Meng Li; Yingli Niu; Xiaozhang Zhu; Qian Peng; Hai-Yan Lu; Andong Xia; Chuan-Feng Chen
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2993
a	15.388 ± 0.006 Å
b	6.68 ± 0.003 Å
c	22.363 ± 0.009 Å
α	90°
β	93.69 ± 0.03°
γ	90°
Cell volume	2294 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0753
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112086.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112086.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112086.cif
104509	2014-03-11	cif/ Adding structures of 7112086 via cif-deposit CGI script.	7112086.cif