Crystallography Open Database

Information card for entry 7228598

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Structure parameters

Formula	C38 H31 B F2 N4
Calculated formula	C38 H31 B F2 N4
SMILES	[B]1(F)(F)[n]2c(cc(c2=C(c2c(cc(n12)/C=C/c1ccc(cc1)C#N)C)c1c(cc(cc1C)C)C)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	8.0763 ± 0.0004 Å
b	18.6613 ± 0.0011 Å
c	10.3428 ± 0.0005 Å
α	90°
β	91.98 ± 0.002°
γ	90°
Cell volume	1557.88 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	7228598.cif
198226	2017-06-29	cif/ Adding structures of 7228596, 7228597, 7228598, 7228599, 7228600, 7228601 via cif-deposit CGI script.	7228598.cif