Crystallography Open Database

Information card for entry 1558019

Preview

Coordinates	1558019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H16 Be N6
Calculated formula	C8 H16 Be N6
SMILES	C1(C)=[NH][Be]2(NC(=N1)C)[NH]=C(C)N=C(C)N2
Title of publication	Speciation of Be2+ in acidic liquid ammonia and formation of tetra- and octanuclear beryllium amido clusters
Authors of publication	Müller, Matthias; Karttunen, Antti J.; Buchner, Magnus R.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	21
Pages of publication	5415 - 5422
a	9.9478 ± 0.0003 Å
b	9.9478 ± 0.0003 Å
c	5.4077 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	535.14 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257400 (current)	2020-10-06	cif/ Updating files of 1558013, 1558014, 1558015, 1558016, 1558017, 1558018, 1558019, 1558020, 1558021 Original log message: Adding full bibliography for 1558013--1558021.cif.	1558019.cif
252747	2020-06-05	cif/ Updating files of 1558013, 1558014, 1558015, 1558016, 1558017, 1558018, 1558019, 1558020, 1558021 Original log message: Adding full bibliography for 1558013--1558021.cif.	1558019.cif
251788	2020-05-06	cif/ Adding structures of 1558013, 1558014, 1558015, 1558016, 1558017, 1558018, 1558019, 1558020, 1558021 via cif-deposit CGI script.	1558019.cif