Crystallography Open Database

Information card for entry 1565081

Preview

Coordinates	1565081.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrakis(4-(hydroxymetoxy)borylphenyl)adamantane urea cocrystal
Formula	C19.5 H24 B2 N O4.5
Calculated formula	C19.5 H24 B2 N O4.5
Title of publication	Design of solvatomorphic structures based on a polyboronated tetraphenyladamantane molecular tecton
Authors of publication	Drapała, Jakub; Marek-Urban, Paulina H.; Klimkowski, Piotr; Urbanowicz, Karolina A.; Gontarczyk, Krzysztof; Woźniak, Krzysztof; Luliński, Sergiusz; Durka, Krzysztof
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	46
Pages of publication	8169 - 8182
a	16.1648 ± 0.0015 Å
b	16.1648 ± 0.0015 Å
c	7.1212 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1860.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.1946
Residual factor for significantly intense reflections	0.1508
Weighted residual factors for significantly intense reflections	0.3939
Weighted residual factors for all reflections included in the refinement	0.4235
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
271178 (current)	2021-12-07	cif/ Updating files of 1565076, 1565077, 1565078, 1565079, 1565080, 1565081, 1565082 Original log message: Adding full bibliography for 1565076--1565082.cif.	1565081.cif
270113	2021-10-29	cif/ Adding structures of 1565076, 1565077, 1565078, 1565079, 1565080, 1565081, 1565082 via cif-deposit CGI script.	1565081.cif