Crystallography Open Database

Information card for entry 1554981

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Structure parameters

Formula	C70 H120 N14 O26 S8
Calculated formula	C70 H120 N14 O26 S8
SMILES	c1(cc(S(=O)(=O)[O-])c2ccc3c4c2c1ccc4c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C(=[NH2+])(NN)N.[NH3+]CCCCCCCCCCCC[NH3+].[NH3+]CCCCCCCCCCCC[NH3+].O.c1(cc(S(=O)(=O)[O-])c2ccc3c4c2c1ccc4c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C(=[NH2+])(NN)N.C(CCCCCCCCCCC[NH3+])[NH3+].O
Title of publication	New "pyrene box" cages for adaptive guest conformations.
Authors of publication	Dumitrescu, Dan; Dumitru, Florina; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2178 - 2181
a	13.0106 ± 0.0005 Å
b	13.1402 ± 0.0006 Å
c	14.3888 ± 0.0007 Å
α	80.344 ± 0.004°
β	63.999 ± 0.004°
γ	78.993 ± 0.003°
Cell volume	2160.42 ± 0.18 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections	0.0645
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.0683
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554981.cif
238251	2019-11-24	cif/ Adding structures of 1554981 via cif-deposit CGI script.	1554981.cif