Crystallography Open Database

Information card for entry 7117762

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Structure parameters

Formula	C110 H56 Br2
Calculated formula	C110 H56 Br2
SMILES	c1(ccc(cc1)C12c3ccc(cc3)C#Cc3cc(ccc3)C#CC#Cc3cccc(C#Cc4ccc(C(c5ccc(cc5)Br)(c5ccc(cc5)C#Cc5cc(ccc5)C#CC#Cc5cccc(C#Cc6ccc2cc6)c5)c2ccc(cc2)C#Cc2cccc(c2)C#CC#Cc2cccc(C#Cc5ccc1cc5)c2)cc4)c3)Br
Title of publication	Continuous flow synthesis of a carbon-based molecular cage macrocycle via a three-fold homocoupling reaction
Authors of publication	Melanie Kitchin; Kristina Konstas; Christopher J. Sumby; Milena L. Czyz; Peter Valente; Matthew R. Hill; Anastasios Polyzos; Christian J. Doonan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14231
a	39.709 ± 0.006 Å
b	39.709 ± 0.006 Å
c	39.724 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	62637 ± 18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.1305
Residual factor for significantly intense reflections	0.1092
Weighted residual factors for significantly intense reflections	0.2968
Weighted residual factors for all reflections included in the refinement	0.3186
Goodness-of-fit parameter for all reflections included in the refinement	1.325
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
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.	7117762.cif
153942	2015-09-04	cif/ Adding structures of 7117762 via cif-deposit CGI script.	7117762.cif