Crystallography Open Database

Information card for entry 7116088

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Structure parameters

Formula	C84 H87 N9
Calculated formula	C84 H87 N9
SMILES	c1(c2CNCc3ccc(N(c4ccccc4)c4ccc(CNCc5c(c6c(c(c5C)CNCc5ccc(N(c7ccccc7)c7ccc(CNCc(c(c1CNCc1ccc(N(c8ccc(CNC6)cc8)c6ccccc6)cc1)C)c2C)cc7)cc5)C)C)cc4)cc3)C
Title of publication	A fluorescent organic cage for picric acid detection
Authors of publication	Koushik Acharyya; Partha Sarathi Mukherjee
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15788
a	26.9032 ± 0.0015 Å
b	16.3699 ± 0.0008 Å
c	19.1527 ± 0.001 Å
α	90°
β	90.698 ± 0.003°
γ	90°
Cell volume	8434.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1237
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2134
Weighted residual factors for all reflections included in the refinement	0.2331
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116088.cif
180274	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 7/11/60.	7116088.cif
129036	2014-12-24	cif/ Adding structures of 7116088 via cif-deposit CGI script.	7116088.cif