Crystallography Open Database

Information card for entry 4124331

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Structure parameters

Formula	C74 H28 B2 F30 N4 O4
Calculated formula	C74 H28 B2 F30 N4 O4
SMILES	[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[n]1cc(ccc1)N1C(=O)c2ccc3C(=O)N(C(=O)c4ccc(C1=O)c2c34)c1c[n]([B](c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)ccc1.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Multicomponent Molecular Puzzles for Photofunction Design: Emission Color Variation in Lewis Acid-Base Pair Crystals Coupled with Guest-to-Host Charge Transfer Excitation.
Authors of publication	Ono, Toshikazu; Sugimoto, Manabu; Hisaeda, Yoshio
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	30
Pages of publication	9519 - 9522
a	20.023 ± 0.0014 Å
b	20.3398 ± 0.0014 Å
c	16.3764 ± 0.0011 Å
α	90°
β	104.496 ± 0.001°
γ	90°
Cell volume	6457.2 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0914
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124331.cif
154233	2015-09-04	cif/ Adding structures of 4124331 via cif-deposit CGI script.	4124331.cif