Crystallography Open Database

Information card for entry 7153504

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Structure parameters

Formula	C36 H31 N5 S2
Calculated formula	C36 H31 N5 S2
SMILES	s1c(/C=C/c2cnc(c3ccc(C)cn3)cc2)ccc1/C=C/c1sc(cc1)CN(Cc1ccccn1)Cc1ccccn1
Title of publication	Electronic structural dependence of the photophysical properties of fluorescent heteroditopic ligands - implications in designing molecular fluorescent indicators.
Authors of publication	Younes, Ali H.; Zhang, Lu; Clark, Ronald J.; Davidson, Michael W.; Zhu, Lei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	23
Pages of publication	5431 - 5441
a	6.2947 ± 0.001 Å
b	9.882 ± 0.0012 Å
c	25.1671 ± 0.0019 Å
α	86.318 ± 0.005°
β	83.519 ± 0.006°
γ	81.658 ± 0.007°
Cell volume	1537.2 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153504.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7153504.cif
93803	2014-01-13	cif/ Adding structures of 7153504 via cif-deposit CGI script.	7153504.cif