Crystallography Open Database

Information card for entry 7228600

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Structure parameters

Formula	C38 H32 N4
Calculated formula	C38 H32 N4
SMILES	c1(cc(c(=C(c2c(cc(/C=C/c3ccc(cc3)C#N)[nH]2)C)c2c(cc(cc2C)C)C)n1)C)/C=C/c1ccc(cc1)C#N
Title of publication	Solvent and anion effects on the organization of a luminescent [2+2] BODIPY/Ag(I) metallamacrocycle in the crystalline state
Authors of publication	Zhang, Fan; Baudron, Stéphane; Hosseini, Mir Wais
Journal of publication	CrystEngComm
Year of publication	2017
a	9.9301 ± 0.0008 Å
b	23.0445 ± 0.0019 Å
c	13.4889 ± 0.0011 Å
α	90°
β	99.355 ± 0.005°
γ	90°
Cell volume	3045.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1698
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228600.cif
198226	2017-06-29	cif/ Adding structures of 7228596, 7228597, 7228598, 7228599, 7228600, 7228601 via cif-deposit CGI script.	7228600.cif