Crystallography Open Database

Information card for entry 4328981

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Structure parameters

Formula	C26 H15 N3
Calculated formula	C26 H15 N3
SMILES	[nH]1c2c(c3cc(ccc13)C#Cc1ccncc1)cc(cc2)C#Cc1ccncc1
Title of publication	Coordination-Driven Self-Assembly of 2D-Metallamacrocycles Using a New Carbazole-Based Dipyridyl Donor: Synthesis, Characterization, and C60 Binding Study
Authors of publication	Sankarasekaran Shanmugaraju; Vaishali Vajpayee; Sunmi Lee; Ki-Whan Chi; Peter J. Stang; Partha Sarathi Mukherjee
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4817 - 4823
a	17.205 ± 0.006 Å
b	5.746 ± 0.002 Å
c	20.409 ± 0.007 Å
α	90°
β	104.374 ± 0.008°
γ	90°
Cell volume	1954.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.271
Residual factor for significantly intense reflections	0.1354
Weighted residual factors for significantly intense reflections	0.2116
Weighted residual factors for all reflections included in the refinement	0.2679
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328981.cif
179392	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/89.	4328981.cif
78021	2013-04-01	cif/ Adding structures of 4328981 via cif-deposit CGI script.	4328981.cif