Crystallography Open Database

Information card for entry 1570064

Preview

Coordinates	1570064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H17 B F2 N4 O
Calculated formula	C29 H17 B F2 N4 O
SMILES	Fc1nccc2c1c1c(ccnc1F)[B]12Oc2c(c3[n]1c1ccccc1n3c1ccccc1)cccc2
Title of publication	Highly electron-deficient 3,6-diaza-9-borafluorene scaffolds for the construction of luminescent chelate complexes.
Authors of publication	Adamek, Jan; Marek-Urban, Paulina H; Woźniak, Krzysztof; Durka, Krzysztof; Luliński, Sergiusz
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12133 - 12142
a	9.4037 ± 0.0004 Å
b	9.4998 ± 0.0005 Å
c	13.2405 ± 0.0006 Å
α	79.331 ± 0.004°
β	74.069 ± 0.004°
γ	80.373 ± 0.004°
Cell volume	1109.21 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
288735 (current)	2024-01-06	cif/ Updating files of 1570062, 1570063, 1570064, 1570065, 1570066, 1570067, 1570068 Original log message: Adding full bibliography for 1570062--1570068.cif.	1570064.cif
286831	2023-10-07	cif/ Adding structures of 1570062, 1570063, 1570064, 1570065, 1570066, 1570067, 1570068 via cif-deposit CGI script.	1570064.cif