Crystallography Open Database

Information card for entry 4506157

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Structure parameters

Formula	C36 H24 N6
Calculated formula	C36 H24 N6
SMILES	C(#CC#Cc1ccc(cc1)N(c1ccncc1)c1ccncc1)c1ccc(cc1)N(c1ccncc1)c1ccncc1
Title of publication	Novel Bis(4,4′-dipyridylamine) Ligand with a Flexible Butadiyne Linker: Syntheses, Structures, and Photoluminescence of d10Metal Coordination Polymers
Authors of publication	Ding, Caixia; Li, Xing; Ding, Yubin; Li, Xin; Ng, Seik Weng; Xie, Yongshu
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	7
Pages of publication	3465
a	11.6733 ± 0.001 Å
b	7.8997 ± 0.0008 Å
c	16.1755 ± 0.0015 Å
α	90°
β	98.79 ± 0.001°
γ	90°
Cell volume	1474.1 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506157.cif
179597	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61.	4506157.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506157.cif
62151	2012-07-07	cif/ Adding structures of 4506157 via cif-deposit CGI script.	4506157.cif