Crystallography Open Database

Information card for entry 4027581

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Structure parameters

Formula	C28 H17 Cl3 N2 O
Calculated formula	C28 H17 Cl3 N2 O
SMILES	O=Cc1ccc(C#Cc2ccc(C3=CC4=CC=CC=CC4C3(C#N)C#N)cc2)cc1.C(Cl)(Cl)Cl
Title of publication	Dihydroazulene-Buckminsterfullerene Conjugates
Authors of publication	Marco Santella; Virginia Mazzanti; Martyn Jevric; Christian Richard Parker; Søren Lindbaek Broman; Andrew D. Bond; Mogens Brøndsted Nielsen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8922 - 8932
a	8.1672 ± 0.0009 Å
b	12.5208 ± 0.0019 Å
c	12.8466 ± 0.0018 Å
α	62.988 ± 0.004°
β	87.794 ± 0.005°
γ	89.783 ± 0.005°
Cell volume	1169.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0781
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027581.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027581.cif
81666	2013-04-16	cif/ Adding structures of 4027581 via cif-deposit CGI script.	4027581.cif